NP-MRD: Showing NP-Card for daphnilongeranin D (NP0031783)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:46:03 UTC

Updated at

2021-06-30 00:00:35 UTC

NP-MRD ID

NP0031783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphnilongeranin D

Provided By

JEOL Database JEOL Logo

Description

Daphnilongeranin D belongs to the class of organic compounds known as daphniphylline-type alkaloids. These are alkaloids (or derivatives thereof) from the genus Daphniphyllum, possessing 22 carbon polycyclic fused ring systems with or without the C8 side chain. The C8 unit consists of 6-oxabicyclo[3.2.1]Octane or 2,8-dioxabicyclo[3.2.1]Octane. daphnilongeranin D is found in Daphniphyllum calycinum, Daphniphyllum longeracemosum, Daphniphyllum oldhami and Daphniphyllum subverticillatum. daphnilongeranin D was first documented in 2006 (Yang, S. -P., et al.). Based on a literature review very few articles have been published on Daphnilongeranin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100463D          

 82 88  0  0  0  0            999 V2000
   -0.8062   -3.6220    3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.2333    3.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3661   -1.1781    4.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1094    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720   -3.2292    1.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9663   -2.9763   -0.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3454   -1.5002   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434   -1.5328   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -1.0924    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3385    0.2084    0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7473    1.4426    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2760    1.2019    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6670    2.4476    1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9181    3.1517    0.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3209    1.9971   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4539    0.9571   -0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0887   -0.5453   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7797   -0.9230   -0.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2438   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539    0.1132   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.1723   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.8092   -4.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.3515   -2.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473   -1.8327   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.4548   -1.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -1.9786   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.7369   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.3566    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.7580   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1839   -0.1292   -2.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670   -0.0421   -2.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2594    0.2498   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.6742    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -0.0017    1.9716 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2411   -0.8771    1.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1447   -3.8557    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.6738    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -4.4065    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.0912    3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.3421    5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2132    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.1677    3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.2979    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -3.4832    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -4.1533    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.3671   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -3.6188   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.0324   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -0.5373   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -2.0957   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -1.9041    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    0.1425    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.3426   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.3136    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    1.6785    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.1700    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    3.0950    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.8347    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.7254    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.3363   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.6177    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1687   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.0052   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.7322   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.6910   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.6148   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.0736   -4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0683   -5.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7455   -4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.2093   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.9951   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.3009    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.6268    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.1010    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.1423   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.7679   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.8881   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6605   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.7924   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.0463    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.8056    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -0.4167    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0  0  0  0
 17 33  1  0  0  0  0
 33  4  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  6  0  0  0
  9  7  1  0  0  0  0
 17 16  1  0  0  0  0
 33 34  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  6  0  0  0
 30 29  1  0  0  0  0
  9 35  1  0  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
 34 12  1  0  0  0  0
 32 31  1  0  0  0  0
 12 11  1  6  0  0  0
 11 10  1  0  0  0  0
 16 12  1  0  0  0  0
 31 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  1  0  0  0  0
  2  1  1  0  0  0  0
 31 30  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  1  1  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 19 21  1  0  0  0  0
 23 21  1  6  0  0  0
  5  6  1  0  0  0  0
 21 22  2  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 16 15  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 31 79  1  6  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
  9 51  1  1  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  2 39  1  1  0  0  0
  4 43  1  6  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
 33 80  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 16 62  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 19 65  1  1  0  0  0
 20 66  1  0  0  0  0
M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
   -0.8062   -3.6220    3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.2333    3.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3661   -1.1781    4.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1094    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720   -3.2292    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.9763   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.5002   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434   -1.5328   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -1.0924    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3385    0.2084    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4426    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.2019    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6670    2.4476    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    3.1517    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.9971   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.9571   -0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0887   -0.5453   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7797   -0.9230   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2438   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539    0.1132   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.1723   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.8092   -4.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.3515   -2.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473   -1.8327   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.4548   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.9786   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.7369   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.3566    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.7580   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1292   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.0421   -2.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2594    0.2498   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.6742    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -0.0017    1.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.8771    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -3.8557    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.6738    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -4.4065    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.0912    3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.3421    5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2132    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.1677    3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.2979    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -3.4832    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -4.1533    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.3671   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -3.6188   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.0324   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -0.5373   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -2.0957   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -1.9041    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    0.1425    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.3426   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.3136    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    1.6785    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.1700    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    3.0950    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.8347    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.7254    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.3363   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.6177    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1687   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.0052   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.7322   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.6910   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.6148   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.0736   -4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0683   -5.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7455   -4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.2093   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.9951   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.3009    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.6268    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.1010    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.1423   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.7679   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.8881   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6605   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.7924   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.0463    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.8056    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -0.4167    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0
 17 33  1  0
 33  4  1  0
  4  5  1  0
 17 18  1  6
  9  7  1  0
 17 16  1  0
 33 34  1  0
  4  2  1  0
  7  8  1  6
 30 29  1  0
  9 35  1  0
 34 35  1  0
  9 10  1  0
 34 12  1  0
 32 31  1  0
 12 11  1  6
 11 10  1  0
 16 12  1  0
 31 23  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 32  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 27 29  1  0
  2  1  1  0
 31 30  1  0
  2  3  1  0
 27 28  1  1
 18 19  1  0
 23 24  1  0
 19 21  1  0
 23 21  1  6
  5  6  1  0
 21 22  2  0
  6  7  1  0
 19 20  1  0
 16 15  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 31 79  1  6
 18 63  1  0
 18 64  1  0
  9 51  1  1
  5 44  1  0
  5 45  1  0
  2 39  1  1
  4 43  1  6
  8 48  1  0
  8 49  1  0
  8 50  1  0
  6 46  1  0
  6 47  1  0
 33 80  1  1
 35 81  1  0
 35 82  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 16 62  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 19 65  1  1
 20 66  1  0
M  END


  Mrv1652306202100463D          

 82 88  0  0  0  0            999 V2000
   -0.8062   -3.6220    3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.2333    3.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3661   -1.1781    4.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1094    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720   -3.2292    1.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9663   -2.9763   -0.0797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3454   -1.5002   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434   -1.5328   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -1.0924    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3385    0.2084    0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7473    1.4426    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2760    1.2019    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6670    2.4476    1.7624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9181    3.1517    0.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3209    1.9971   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4539    0.9571   -0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0887   -0.5453   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7797   -0.9230   -0.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2438   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539    0.1132   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.1723   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.8092   -4.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.3515   -2.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473   -1.8327   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.4548   -1.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -1.9786   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.7369   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.3566    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.7580   -0.9127 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1839   -0.1292   -2.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6670   -0.0421   -2.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2594    0.2498   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.6742    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -0.0017    1.9716 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2411   -0.8771    1.9096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1447   -3.8557    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.6738    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -4.4065    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.0912    3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.3421    5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2132    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.1677    3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.2979    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -3.4832    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -4.1533    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.3671   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -3.6188   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.0324   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -0.5373   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -2.0957   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -1.9041    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    0.1425    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.3426   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.3136    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    1.6785    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.1700    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    3.0950    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.8347    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.7254    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.3363   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.6177    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1687   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.0052   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.7322   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.6910   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.6148   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.0736   -4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0683   -5.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7455   -4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.2093   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.9951   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.3009    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.6268    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.1010    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.1423   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.7679   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.8881   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6605   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.7924   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.0463    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.8056    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -0.4167    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0  0  0  0
 17 33  1  0  0  0  0
 33  4  1  0  0  0  0
  4  5  1  0  0  0  0
 17 18  1  6  0  0  0
  9  7  1  0  0  0  0
 17 16  1  0  0  0  0
 33 34  1  0  0  0  0
  4  2  1  0  0  0  0
  7  8  1  6  0  0  0
 30 29  1  0  0  0  0
  9 35  1  0  0  0  0
 34 35  1  0  0  0  0
  9 10  1  0  0  0  0
 34 12  1  0  0  0  0
 32 31  1  0  0  0  0
 12 11  1  6  0  0  0
 11 10  1  0  0  0  0
 16 12  1  0  0  0  0
 31 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 27 29  1  0  0  0  0
  2  1  1  0  0  0  0
 31 30  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  1  1  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 19 21  1  0  0  0  0
 23 21  1  6  0  0  0
  5  6  1  0  0  0  0
 21 22  2  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 16 15  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 31 79  1  6  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
  9 51  1  1  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  2 39  1  1  0  0  0
  4 43  1  6  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
 33 80  1  1  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 16 62  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 19 65  1  1  0  0  0
 20 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)[C@]1(C([H])([H])[H])C([H])([H])O[C@@]2(O[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[C@@]12[C@@]3([H])N4C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]44C([H])([H])C([H])([H])C([H])([H])[C@@]14[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO4/c1-18(2)20-9-12-27(4)19-8-14-29-11-6-7-22(29)30(27,24(20)31(29)16-19)15-21(32)25(33)26(3)17-34-28(5)13-10-23(26)35-28/h18-24,32H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
MZFIJLHWABOTEH-ZTABVLHMSA-N

> <FORMULA>
C30H47NO4

> <MOLECULAR_WEIGHT>
485.709

> <EXACT_MASS>
485.350508997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.56594082634874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-2-hydroxy-3-[(1S,2R,3S,7R,10S,13S,14R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
4.614596402157448

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.369976928264492

> <JCHEM_PKA_STRONGEST_BASIC>
11.524801118788675

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
135.67339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-2-hydroxy-3-[(1S,2R,3S,7R,10S,13S,14R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
   -0.8062   -3.6220    3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.2333    3.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3661   -1.1781    4.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1094    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720   -3.2292    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.9763   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.5002   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434   -1.5328   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -1.0924    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3385    0.2084    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4426    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.2019    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6670    2.4476    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    3.1517    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.9971   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.9571   -0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0887   -0.5453   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7797   -0.9230   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2438   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539    0.1132   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.1723   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.8092   -4.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.3515   -2.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473   -1.8327   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.4548   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.9786   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.7369   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.3566    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.7580   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1292   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.0421   -2.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2594    0.2498   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.6742    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -0.0017    1.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.8771    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -3.8557    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.6738    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -4.4065    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.0912    3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.3421    5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2132    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.1677    3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.2979    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -3.4832    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -4.1533    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.3671   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -3.6188   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.0324   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -0.5373   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -2.0957   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -1.9041    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    0.1425    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.3426   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.3136    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    1.6785    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.1700    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    3.0950    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.8347    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.7254    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.3363   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.6177    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1687   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.0052   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.7322   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.6910   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.6148   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.0736   -4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0683   -5.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7455   -4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.2093   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.9951   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.3009    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.6268    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.1010    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.1423   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.7679   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.8881   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6605   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.7924   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.0463    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.8056    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -0.4167    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0
 17 33  1  0
 33  4  1  0
  4  5  1  0
 17 18  1  6
  9  7  1  0
 17 16  1  0
 33 34  1  0
  4  2  1  0
  7  8  1  6
 30 29  1  0
  9 35  1  0
 34 35  1  0
  9 10  1  0
 34 12  1  0
 32 31  1  0
 12 11  1  6
 11 10  1  0
 16 12  1  0
 31 23  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 32  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 27 29  1  0
  2  1  1  0
 31 30  1  0
  2  3  1  0
 27 28  1  1
 18 19  1  0
 23 24  1  0
 19 21  1  0
 23 21  1  6
  5  6  1  0
 21 22  2  0
  6  7  1  0
 19 20  1  0
 16 15  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 31 79  1  6
 18 63  1  0
 18 64  1  0
  9 51  1  1
  5 44  1  0
  5 45  1  0
  2 39  1  1
  4 43  1  6
  8 48  1  0
  8 49  1  0
  8 50  1  0
  6 46  1  0
  6 47  1  0
 33 80  1  1
 35 81  1  0
 35 82  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 16 62  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 19 65  1  1
 20 66  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.806  -3.622   3.837  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.316  -2.233   3.425  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.366  -1.178   4.006  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.479  -2.109   1.874  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.372  -3.229   1.303  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.966  -2.976  -0.080  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.345  -1.500  -0.432  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.743  -1.533  -1.923  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.622  -1.092   0.440  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.338   0.208   0.002  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.747   1.443   0.698  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.276   1.202   1.092  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   2.448   1.762  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.918   3.152   0.646  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.321   1.997  -0.142  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.454   0.957  -0.205  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.089  -0.545  -0.133  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.780  -0.923  -0.904  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.399  -0.244  -2.230  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.554   0.113  -2.992  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.452  -1.172  -3.118  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.137  -1.809  -4.007  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.975  -1.351  -2.899  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.547  -1.833  -4.255  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.199  -2.455  -1.850  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.258  -1.979  -0.505  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.945  -0.737  -0.342  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.896  -0.357   1.127  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.363  -0.758  -0.913  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.184  -0.129  -2.291  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.042  -2.465  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.259   0.250  -1.119  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.861  -0.674   1.403  0.00  0.00           C+0
HETATM   34  N   UNK     0      -3.066  -0.002   1.972  0.00  0.00           N+0
HETATM   35  C   UNK     0      -4.241  -0.877   1.910  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.145  -3.856   3.346  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.649  -3.674   4.920  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.526  -4.407   3.584  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.294  -2.091   3.900  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.210  -1.342   5.078  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.612  -1.213   3.515  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.771  -0.168   3.899  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.478  -2.298   1.456  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.180  -3.483   1.997  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.781  -4.153   1.243  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.259  -3.367  -0.821  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.851  -3.619  -0.193  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.982  -2.032  -2.531  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.900  -0.537  -2.342  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.674  -2.096  -2.063  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.358  -1.904   0.372  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.398   0.143   0.283  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.340   0.343  -1.081  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.846   2.314   0.038  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.339   1.679   1.593  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.952   2.170   2.548  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.417   3.095   2.229  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.153   3.835   1.025  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.611   3.725   0.020  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.023   2.336  -1.138  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.428   1.618   0.364  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.039   1.169  -1.106  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.741  -2.005  -1.052  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.059  -0.732  -0.228  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.135   0.691  -2.071  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.693  -0.615  -3.633  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.613  -2.074  -4.198  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.413  -1.068  -5.029  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.049  -2.745  -4.603  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.405  -3.209  -1.891  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.134  -2.995  -2.042  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.858  -0.301   1.475  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.345   0.627   1.301  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.408  -1.101   1.745  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.055  -0.142  -0.327  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.781  -1.768  -0.968  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.596   0.888  -2.260  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.720  -0.661  -3.079  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.386   0.792  -3.117  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.005  -0.046   1.682  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.095  -1.806   2.456  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.072  -0.417   2.463  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4   33    5    2   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7   17    9    8    6                                             
CONECT    8    7   48   49   50                                             
CONECT    9    7   35   10   51                                             
CONECT   10    9   11   52   53                                             
CONECT   11   12   10   54   55                                             
CONECT   12   34   11   16   13                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   17   12   15   62                                             
CONECT   17    7   33   18   16                                             
CONECT   18   17   19   63   64                                             
CONECT   19   18   21   20   65                                             
CONECT   20   19   66                                                       
CONECT   21   19   23   22                                                  
CONECT   22   21                                                            
CONECT   23   31   25   24   21                                             
CONECT   24   23   67   68   69                                             
CONECT   25   23   26   70   71                                             
CONECT   26   25   27                                                       
CONECT   27   26   32   29   28                                             
CONECT   28   27   72   73   74                                             
CONECT   29   30   27   75   76                                             
CONECT   30   29   31   77   78                                             
CONECT   31   32   23   30   79                                             
CONECT   32   31   27                                                       
CONECT   33   17    4   34   80                                             
CONECT   34   33   35   12                                                  
CONECT   35    9   34   81   82                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
   -0.8062   -3.6220    3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3158   -2.2333    3.4249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3661   -1.1781    4.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4787   -2.1094    1.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3720   -3.2292    1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.9763   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.5002   -0.4315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7434   -1.5328   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -1.0924    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3385    0.2084    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.4426    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.2019    1.0924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6670    2.4476    1.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181    3.1517    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.9971   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.9571   -0.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0887   -0.5453   -0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7797   -0.9230   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993   -0.2438   -2.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5539    0.1132   -2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.1723   -3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -1.8092   -4.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -1.3515   -2.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5473   -1.8327   -4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -2.4548   -1.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.9786   -0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.7369   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8959   -0.3566    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630   -0.7580   -0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.1292   -2.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670   -0.0421   -2.4654 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2594    0.2498   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -0.6742    1.4031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0662   -0.0017    1.9716 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2411   -0.8771    1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -3.8557    3.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -3.6738    4.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255   -4.4065    3.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.0912    3.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -1.3421    5.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2132    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.1677    3.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -2.2979    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -3.4832    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806   -4.1533    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -3.3671   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -3.6188   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9822   -2.0324   -2.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999   -0.5373   -2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -2.0957   -2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3579   -1.9041    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    0.1425    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.3426   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462    2.3136    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3388    1.6785    1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    2.1700    2.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    3.0950    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.8347    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113    3.7254    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.3363   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.6177    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391    1.1687   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7411   -2.0052   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593   -0.7322   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    0.6910   -2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -0.6148   -3.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127   -2.0736   -4.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.0683   -5.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -2.7455   -4.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -3.2093   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.9951   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.3009    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.6268    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -1.1010    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -0.1423   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.7679   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955    0.8881   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.6605   -3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.7924   -3.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0049   -0.0463    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.8056    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0717   -0.4167    2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 17  1  0
 17 33  1  0
 33  4  1  0
  4  5  1  0
 17 18  1  6
  9  7  1  0
 17 16  1  0
 33 34  1  0
  4  2  1  0
  7  8  1  6
 30 29  1  0
  9 35  1  0
 34 35  1  0
  9 10  1  0
 34 12  1  0
 32 31  1  0
 12 11  1  6
 11 10  1  0
 16 12  1  0
 31 23  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 32  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 27 29  1  0
  2  1  1  0
 31 30  1  0
  2  3  1  0
 27 28  1  1
 18 19  1  0
 23 24  1  0
 19 21  1  0
 23 21  1  6
  5  6  1  0
 21 22  2  0
  6  7  1  0
 19 20  1  0
 16 15  1  0
 29 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 25 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 31 79  1  6
 18 63  1  0
 18 64  1  0
  9 51  1  1
  5 44  1  0
  5 45  1  0
  2 39  1  1
  4 43  1  6
  8 48  1  0
  8 49  1  0
  8 50  1  0
  6 46  1  0
  6 47  1  0
 33 80  1  1
 35 81  1  0
 35 82  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 16 62  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 19 65  1  1
 20 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇NO₄

Average Mass

485.7090 Da

Monoisotopic Mass

485.35051 Da

IUPAC Name

(2S)-1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-2-hydroxy-3-[(1S,2R,3S,7R,10S,13S,14R)-1-methyl-14-(propan-2-yl)-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

Traditional Name

(2S)-1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-2-hydroxy-3-[(1S,2R,3S,7R,10S,13S,14R)-14-isopropyl-1-methyl-12-azapentacyclo[8.6.0.0^{2,13}.0^{3,7}.0^{7,12}]hexadecan-2-yl]propan-1-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)[C@]1(C([H])([H])[H])C([H])([H])O[C@@]2(O[C@@]1([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[C@@]12[C@@]3([H])N4C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]44C([H])([H])C([H])([H])C([H])([H])[C@@]14[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H47NO4/c1-18(2)20-9-12-27(4)19-8-14-29-11-6-7-22(29)30(27,24(20)31(29)16-19)15-21(32)25(33)26(3)17-34-28(5)13-10-23(26)35-28/h18-24,32H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,26-,27+,28-,29-,30+/m1/s1

InChI Key

MZFIJLHWABOTEH-ZTABVLHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum calycinum	LOTUS Database	35616633
Daphniphyllum longeracemosum	JEOL database	Yang, S. -P., et al, J. Nat. Prod. 69, 79 (2006)
Daphniphyllum oldhamii	Plant	KNApSAcK
Daphniphyllum subverticillatum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as daphniphylline-type alkaloids. These are alkaloids (or derivatives thereof) from the genus Daphniphyllum, possessing 22 carbon polycyclic fused ring systems with or without the C8 side chain. The C8 unit consists of 6-oxabicyclo[3.2.1]Octane or 2,8-dioxabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Daphniphylline-type alkaloids

Sub Class

Not Available

Direct Parent

Daphniphylline-type alkaloids

Alternative Parents

Substituents

Daphniphylline-type alkaloid
Sesquiterpenoid
Azaspirodecane
Indole or derivatives
Indolizidine
Ketal
Azepane
Oxepane
Meta-dioxane
Acyloin
Piperidine
N-alkylpyrrolidine
Alpha-hydroxy ketone
Oxolane
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Azacycle
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic nitrogen compound
Aldehyde
Alcohol
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.82	ALOGPS
logP	4.61	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	11.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.67 m³·mol⁻¹	ChemAxon
Polarizability	54.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101391555

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang, S. -P., et al. (2006). Yang, S. -P., et al, J. Nat. Prod. 69, 79 (2006) . J. Nat. Prod..

Showing NP-Card for daphnilongeranin D (NP0031783)

MOL for NP0031783 (daphnilongeranin D)

3D MOL for NP0031783 (daphnilongeranin D)

3D SDF for NP0031783 (daphnilongeranin D)

3D-SDF for NP0031783 (daphnilongeranin D)

PDB for NP0031783 (daphnilongeranin D)

3D PDB for NP0031783 (daphnilongeranin D)

SMILES for NP0031783 (daphnilongeranin D)

INCHI for NP0031783 (daphnilongeranin D)

Structure for NP0031783 (daphnilongeranin D)

3D Structure for NP0031783 (daphnilongeranin D)