NP-MRD: Showing NP-Card for 6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside (NP0027216)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 18:53:54 UTC

Updated at

2021-06-29 23:53:12 UTC

NP-MRD ID

NP0027216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside

Provided By

JEOL Database JEOL Logo

Description

6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside is found in Muricea c. f. purpurea. 6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside was first documented in 2004 (Gutierrez, M., et al.). Based on a literature review very few articles have been published on 3beta-(6-O-Acetyl-alpha-L-galactopyranosyloxy)pregna-5,20-diene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120533D          

 80 84  0  0  0  0            999 V2000
    0.3805   -8.9109   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -7.6695   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -6.3861   -1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8109   -6.4584   -2.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5082   -5.0848   -2.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6445   -4.2465   -1.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572   -2.9983   -1.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7591   -2.0229   -2.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0219   -0.6436   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.1832   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.2277   -0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7351    2.0059    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1212    3.2613    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.3071   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    4.6343   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    5.1375    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    5.4151   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7844    4.1916   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    3.4062   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    2.1637   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6578    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    6.3978    0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077    7.4902    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    6.1255    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877    7.3623    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    5.5313    0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0719    5.1838    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.2210    1.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918   -0.1717    0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7928   -1.0282    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4258    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.3032   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5189   -3.2949    0.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0126   -4.5796   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1131   -5.2661   -0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932   -5.7995    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -9.7618   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -9.1239   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -7.5598   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -6.0161   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -6.6770   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -7.2336   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -4.6451   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -5.1867   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -3.8977   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -3.2925   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -2.4170   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.9417   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0037   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.1972    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.7778   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    2.1645   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    3.9730   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.3505    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    6.0451   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    5.9298    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.4284   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5732   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.5648   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.7245    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    8.1631    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    5.4532    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    7.1760    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    6.2928   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    4.3095    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.1549    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.7738    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.0501    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.6891    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.8999    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.5613    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.1199    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -1.9444   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.5794    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.8049    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -4.3212   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -5.2584    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -6.3446   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -6.4874    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -5.0026    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 32  7  1  0  0  0  0
 16 17  1  0  0  0  0
 32 33  1  0  0  0  0
  7  6  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  1  0  0  0
 35  6  1  0  0  0  0
 28 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 22  1  0  0  0  0
 22 16  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 35  1  0  0  0  0
 28 29  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  6 45  1  6  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  2  3  0  0  0
 30 10  1  0  0  0  0
 35 36  1  1  0  0  0
 16 15  1  0  0  0  0
  7 46  1  1  0  0  0
 15 14  1  0  0  0  0
 32 73  1  6  0  0  0
 14 26  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  1  0  0  0  0
 30 32  1  0  0  0  0
 19 20  1  0  0  0  0
 10  9  2  0  0  0  0
 19 21  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 61  1  0  0  0  0
 27 65  1  0  0  0  0
 26 64  1  6  0  0  0
 16 54  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 14 53  1  6  0  0  0
 22 60  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 12 52  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
  9 49  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 40  1  6  0  0  0
  2 39  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    0.3805   -8.9109   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -7.6695   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -6.3861   -1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8109   -6.4584   -2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -5.0848   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -4.2465   -1.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572   -2.9983   -1.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7591   -2.0229   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.6436   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.1832   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.2277   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    2.0059    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1212    3.2613    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.3071   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    4.6343   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    5.1375    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    5.4151   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    4.1916   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    3.4062   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    2.1637   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6578    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    6.3978    0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077    7.4902    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    6.1255    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877    7.3623    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    5.5313    0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0719    5.1838    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.2210    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.1717    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -1.0282    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4258    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.3032   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5189   -3.2949    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -4.5796   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -5.2661   -0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932   -5.7995    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -9.7618   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -9.1239   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -7.5598   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -6.0161   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -6.6770   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -7.2336   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -4.6451   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -5.1867   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -3.8977   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -3.2925   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -2.4170   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.9417   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0037   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.1972    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.7778   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    2.1645   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    3.9730   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.3505    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    6.0451   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    5.9298    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.4284   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5732   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.5648   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.7245    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    8.1631    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    5.4532    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    7.1760    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    6.2928   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    4.3095    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.1549    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.7738    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.0501    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.6891    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.8999    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.5613    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.1199    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -1.9444   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.5794    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.8049    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -4.3212   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -5.2584    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -6.3446   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -6.4874    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -5.0026    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 32  7  1  0
 16 17  1  0
 32 33  1  0
  7  6  1  0
 35 34  1  0
 34 33  1  0
 24 25  1  0
 30 31  1  1
 35  6  1  0
 28 12  1  0
 24 26  1  0
 24 22  1  0
 22 16  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 35  1  0
 28 29  1  0
  3  2  1  0
 12 11  1  0
  6 45  1  6
 12 13  1  0
 11 10  1  0
 30 29  1  0
  2  1  2  3
 30 10  1  0
 35 36  1  1
 16 15  1  0
  7 46  1  1
 15 14  1  0
 32 73  1  6
 14 26  1  0
 17 18  1  0
 14 13  1  0
 18 19  1  0
 30 32  1  0
 19 20  1  0
 10  9  2  0
 19 21  2  0
 26 27  1  0
 22 23  1  0
 23 61  1  0
 27 65  1  0
 26 64  1  6
 16 54  1  1
 17 55  1  0
 17 56  1  0
 14 53  1  6
 22 60  1  1
 24 62  1  1
 25 63  1  0
 28 66  1  0
 28 67  1  0
 12 52  1  6
 11 50  1  0
 11 51  1  0
 29 68  1  0
 29 69  1  0
  9 49  1  0
  8 47  1  0
  8 48  1  0
 34 76  1  0
 34 77  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
  3 40  1  6
  2 39  1  0
 33 74  1  0
 33 75  1  0
  1 37  1  0
  1 38  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
M  END


  Mrv1652306192120533D          

 80 84  0  0  0  0            999 V2000
    0.3805   -8.9109   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -7.6695   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -6.3861   -1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8109   -6.4584   -2.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5082   -5.0848   -2.7928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6445   -4.2465   -1.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572   -2.9983   -1.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7591   -2.0229   -2.2882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0219   -0.6436   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.1832   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.2277   -0.1456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7351    2.0059    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1212    3.2613    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.3071   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    4.6343   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    5.1375    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    5.4151   -0.5826 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7844    4.1916   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    3.4062   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    2.1637   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6578    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    6.3978    0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077    7.4902    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    6.1255    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877    7.3623    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    5.5313    0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0719    5.1838    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.2210    1.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3918   -0.1717    0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7928   -1.0282    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4258    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.3032   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5189   -3.2949    0.6469 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0126   -4.5796   -0.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1131   -5.2661   -0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932   -5.7995    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -9.7618   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -9.1239   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -7.5598   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -6.0161   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -6.6770   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -7.2336   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -4.6451   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -5.1867   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -3.8977   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -3.2925   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -2.4170   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.9417   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0037   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.1972    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.7778   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    2.1645   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    3.9730   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.3505    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    6.0451   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    5.9298    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.4284   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5732   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.5648   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.7245    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    8.1631    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    5.4532    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    7.1760    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    6.2928   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    4.3095    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.1549    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.7738    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.0501    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.6891    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.8999    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.5613    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.1199    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -1.9444   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.5794    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.8049    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -4.3212   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -5.2584    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -6.3446   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -6.4874    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -5.0026    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
  8  7  1  0  0  0  0
 32  7  1  0  0  0  0
 16 17  1  0  0  0  0
 32 33  1  0  0  0  0
  7  6  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  1  0  0  0
 35  6  1  0  0  0  0
 28 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 22  1  0  0  0  0
 22 16  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 35  1  0  0  0  0
 28 29  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  1  0  0  0  0
  6 45  1  6  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 30 29  1  0  0  0  0
  2  1  2  3  0  0  0
 30 10  1  0  0  0  0
 35 36  1  1  0  0  0
 16 15  1  0  0  0  0
  7 46  1  1  0  0  0
 15 14  1  0  0  0  0
 32 73  1  6  0  0  0
 14 26  1  0  0  0  0
 17 18  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  1  0  0  0  0
 30 32  1  0  0  0  0
 19 20  1  0  0  0  0
 10  9  2  0  0  0  0
 19 21  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 61  1  0  0  0  0
 27 65  1  0  0  0  0
 26 64  1  6  0  0  0
 16 54  1  1  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 14 53  1  6  0  0  0
 22 60  1  1  0  0  0
 24 62  1  1  0  0  0
 25 63  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 12 52  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
  9 49  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  3 40  1  6  0  0  0
  2 39  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])(C([H])=C([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O7/c1-5-17-7-9-21-20-8-6-18-14-19(10-12-29(18,4)22(20)11-13-28(17,21)3)35-27-26(33)25(32)24(31)23(36-27)15-34-16(2)30/h5-6,17,19-27,31-33H,1,7-15H2,2-4H3/t17-,19-,20-,21-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

> <INCHI_KEY>
JIBIIFHBCODWJY-MZJBLEBASA-N

> <FORMULA>
C29H44O7

> <MOLECULAR_WEIGHT>
504.664

> <EXACT_MASS>
504.308703757

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
56.90266683787105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3S,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-ethenyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.1268779563333338

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480832063439

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166703620557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850033557747

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
134.72420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-ethenyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
    0.3805   -8.9109   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -7.6695   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -6.3861   -1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8109   -6.4584   -2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -5.0848   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -4.2465   -1.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572   -2.9983   -1.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7591   -2.0229   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.6436   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.1832   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.2277   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    2.0059    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1212    3.2613    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.3071   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    4.6343   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    5.1375    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    5.4151   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    4.1916   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    3.4062   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    2.1637   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6578    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    6.3978    0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077    7.4902    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    6.1255    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877    7.3623    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    5.5313    0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0719    5.1838    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.2210    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.1717    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -1.0282    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4258    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.3032   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5189   -3.2949    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -4.5796   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -5.2661   -0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932   -5.7995    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -9.7618   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -9.1239   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -7.5598   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -6.0161   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -6.6770   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -7.2336   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -4.6451   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -5.1867   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -3.8977   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -3.2925   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -2.4170   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.9417   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0037   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.1972    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.7778   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    2.1645   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    3.9730   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.3505    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    6.0451   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    5.9298    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.4284   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5732   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.5648   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.7245    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    8.1631    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    5.4532    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    7.1760    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    6.2928   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    4.3095    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.1549    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.7738    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.0501    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.6891    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.8999    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.5613    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.1199    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -1.9444   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.5794    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.8049    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -4.3212   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -5.2584    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -6.3446   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -6.4874    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -5.0026    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 32  7  1  0
 16 17  1  0
 32 33  1  0
  7  6  1  0
 35 34  1  0
 34 33  1  0
 24 25  1  0
 30 31  1  1
 35  6  1  0
 28 12  1  0
 24 26  1  0
 24 22  1  0
 22 16  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 35  1  0
 28 29  1  0
  3  2  1  0
 12 11  1  0
  6 45  1  6
 12 13  1  0
 11 10  1  0
 30 29  1  0
  2  1  2  3
 30 10  1  0
 35 36  1  1
 16 15  1  0
  7 46  1  1
 15 14  1  0
 32 73  1  6
 14 26  1  0
 17 18  1  0
 14 13  1  0
 18 19  1  0
 30 32  1  0
 19 20  1  0
 10  9  2  0
 19 21  2  0
 26 27  1  0
 22 23  1  0
 23 61  1  0
 27 65  1  0
 26 64  1  6
 16 54  1  1
 17 55  1  0
 17 56  1  0
 14 53  1  6
 22 60  1  1
 24 62  1  1
 25 63  1  0
 28 66  1  0
 28 67  1  0
 12 52  1  6
 11 50  1  0
 11 51  1  0
 29 68  1  0
 29 69  1  0
  9 49  1  0
  8 47  1  0
  8 48  1  0
 34 76  1  0
 34 77  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
  3 40  1  6
  2 39  1  0
 33 74  1  0
 33 75  1  0
  1 37  1  0
  1 38  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.381  -8.911  -1.428  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.799  -7.670  -1.150  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.352  -6.386  -1.802  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.811  -6.458  -2.828  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.508  -5.085  -2.793  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.645  -4.247  -1.856  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.257  -2.998  -1.213  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.759  -2.023  -2.288  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.022  -0.644  -1.771  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.617  -0.183  -0.573  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.964   1.228  -0.146  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.735   2.006   0.337  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.121   3.261   0.914  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.272   4.307  -0.057  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.038   4.634  -0.686  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.959   5.138   0.227  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.234   5.415  -0.583  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.784   4.192  -1.119  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.448   3.406  -0.231  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.937   2.164  -0.909  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.611   3.658   0.955  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.471   6.398   0.957  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.308   7.490   0.040  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.870   6.125   1.639  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.388   7.362   2.163  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.879   5.531   0.651  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.072   5.184   1.379  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.008   1.221   1.429  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.392  -0.172   0.946  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.793  -1.028   0.409  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.714  -1.426   1.587  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.196  -2.303  -0.311  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.519  -3.295   0.647  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.013  -4.580  -0.040  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.113  -5.266  -0.829  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.193  -5.800   0.148  0.00  0.00           C+0
HETATM   37  H   UNK     0       0.790  -9.762  -0.891  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.362  -9.124  -2.188  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.565  -7.560  -0.383  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.233  -6.016  -2.349  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.425  -6.677  -3.830  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.545  -7.234  -2.584  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.570  -4.645  -3.794  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.531  -5.187  -2.413  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.208  -3.898  -2.463  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.119  -3.293  -0.603  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.685  -2.417  -2.725  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.032  -1.942  -3.106  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.588   0.004  -2.439  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.719   1.197   0.650  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.443   1.778  -0.965  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.038   2.164  -0.497  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.976   3.973  -0.827  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.158   4.351   0.962  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.008   6.045  -1.450  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.995   5.930   0.015  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.590   2.428  -1.744  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.086   1.573  -1.256  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.512   1.565  -0.196  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.210   6.724   1.697  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.200   8.163   0.541  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.732   5.453   2.495  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.322   7.176   2.387  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.162   6.293  -0.085  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.891   4.309   1.780  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.632   1.155   2.329  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.888   1.774   1.738  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.146  -0.050   0.156  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.893  -0.689   1.773  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.152  -1.900   2.398  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.218  -0.561   2.033  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.500  -2.120   1.273  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.590  -1.944  -0.996  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.143  -3.579   1.470  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.385  -2.805   1.107  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.841  -4.321  -0.712  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.427  -5.258   0.714  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.991  -6.345  -0.366  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.750  -6.487   0.877  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.676  -5.003   0.720  0.00  0.00           H+0
CONECT    1    2   37   38                                                  
CONECT    2    3    1   39                                                  
CONECT    3    4   35    2   40                                             
CONECT    4    5    3   41   42                                             
CONECT    5    6    4   43   44                                             
CONECT    6    7   35    5   45                                             
CONECT    7    8   32    6   46                                             
CONECT    8    9    7   47   48                                             
CONECT    9    8   10   49                                                  
CONECT   10   11   30    9                                                  
CONECT   11   12   10   50   51                                             
CONECT   12   28   11   13   52                                             
CONECT   13   12   14                                                       
CONECT   14   15   26   13   53                                             
CONECT   15   16   14                                                       
CONECT   16   17   22   15   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   57   58   59                                             
CONECT   21   19                                                            
CONECT   22   24   16   23   60                                             
CONECT   23   22   61                                                       
CONECT   24   25   26   22   62                                             
CONECT   25   24   63                                                       
CONECT   26   24   14   27   64                                             
CONECT   27   26   65                                                       
CONECT   28   12   29   66   67                                             
CONECT   29   28   30   68   69                                             
CONECT   30   31   29   10   32                                             
CONECT   31   30   70   71   72                                             
CONECT   32    7   33   73   30                                             
CONECT   33   32   34   74   75                                             
CONECT   34   35   33   76   77                                             
CONECT   35   34    6    3   36                                             
CONECT   36   35   78   79   80                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  168    0
END

RDKit          3D

80 84  0  0  0  0  0  0  0  0999 V2000
    0.3805   -8.9109   -1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -7.6695   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517   -6.3861   -1.8021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8109   -6.4584   -2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -5.0848   -2.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445   -4.2465   -1.8563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2572   -2.9983   -1.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7591   -2.0229   -2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.6436   -1.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -0.1832   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    1.2277   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351    2.0059    0.3368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1212    3.2613    0.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    4.3071   -0.0573 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0383    4.6343   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    5.1375    0.2269 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2338    5.4151   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    4.1916   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480    3.4062   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    2.1637   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    3.6578    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710    6.3978    0.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3077    7.4902    0.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8703    6.1255    1.6394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3877    7.3623    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    5.5313    0.6513 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0719    5.1838    1.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080    1.2210    1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918   -0.1717    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928   -1.0282    0.4093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4258    1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959   -2.3032   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5189   -3.2949    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -4.5796   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -5.2661   -0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1932   -5.7995    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898   -9.7618   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -9.1239   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655   -7.5598   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -6.0161   -2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -6.6770   -3.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -7.2336   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -4.6451   -3.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -5.1867   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -3.8977   -2.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -3.2925   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -2.4170   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -1.9417   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.0037   -2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    1.1972    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.7778   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    2.1645   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    3.9730   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    4.3505    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    6.0451   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    5.9298    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.4284   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.5732   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    1.5648   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.7245    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997    8.1631    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    5.4532    2.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    7.1760    2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    6.2928   -0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    4.3095    1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    1.1549    2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    1.7738    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1457   -0.0501    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -0.6891    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.8999    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.5613    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.1199    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -1.9444   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426   -3.5794    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -2.8049    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -4.3212   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -5.2584    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -6.3446   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -6.4874    0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -5.0026    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
 32  7  1  0
 16 17  1  0
 32 33  1  0
  7  6  1  0
 35 34  1  0
 34 33  1  0
 24 25  1  0
 30 31  1  1
 35  6  1  0
 28 12  1  0
 24 26  1  0
 24 22  1  0
 22 16  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3 35  1  0
 28 29  1  0
  3  2  1  0
 12 11  1  0
  6 45  1  6
 12 13  1  0
 11 10  1  0
 30 29  1  0
  2  1  2  3
 30 10  1  0
 35 36  1  1
 16 15  1  0
  7 46  1  1
 15 14  1  0
 32 73  1  6
 14 26  1  0
 17 18  1  0
 14 13  1  0
 18 19  1  0
 30 32  1  0
 19 20  1  0
 10  9  2  0
 19 21  2  0
 26 27  1  0
 22 23  1  0
 23 61  1  0
 27 65  1  0
 26 64  1  6
 16 54  1  1
 17 55  1  0
 17 56  1  0
 14 53  1  6
 22 60  1  1
 24 62  1  1
 25 63  1  0
 28 66  1  0
 28 67  1  0
 12 52  1  6
 11 50  1  0
 11 51  1  0
 29 68  1  0
 29 69  1  0
  9 49  1  0
  8 47  1  0
  8 48  1  0
 34 76  1  0
 34 77  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
  5 43  1  0
  5 44  1  0
  4 41  1  0
  4 42  1  0
  3 40  1  6
  2 39  1  0
 33 74  1  0
 33 75  1  0
  1 37  1  0
  1 38  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 20 57  1  0
 20 58  1  0
 20 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b-(6-O-Acetyl-a-L-galactopyranosyloxy)pregna-5,20-diene	Generator
3Β-(6-O-acetyl-α-L-galactopyranosyloxy)pregna-5,20-diene	Generator

Chemical Formula

C₂₉H₄₄O₇

Average Mass

504.6640 Da

Monoisotopic Mass

504.30870 Da

IUPAC Name

[(2S,3S,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-ethenyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Traditional Name

[(2S,3S,4R,5S,6R)-6-{[(1S,2R,5S,10S,11S,14R,15R)-14-ethenyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])C([H])([H])[C@]([H])(C([H])=C([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C29H44O7/c1-5-17-7-9-21-20-8-6-18-14-19(10-12-29(18,4)22(20)11-13-28(17,21)3)35-27-26(33)25(32)24(31)23(36-27)15-34-16(2)30/h5-6,17,19-27,31-33H,1,7-15H2,2-4H3/t17-,19-,20-,21-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1

InChI Key

JIBIIFHBCODWJY-MZJBLEBASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 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, 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, 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
Muricea c. f. purpurea	JEOL database	Gutierrez, M., et al, Tetrahedron Letts. 45, 7833 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Pregnane-skeleton
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	3.26	ALOGPS
logP	3.13	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.72 m³·mol⁻¹	ChemAxon
Polarizability	56.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10207743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21589285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gutierrez, M., et al. (2004). Gutierrez, M., et al, Tetrahedron Letts. 45, 7833 (2004). Tetrahedron Lett.

Showing NP-Card for 6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside (NP0027216)

MOL for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

3D MOL for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

3D SDF for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

3D-SDF for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

PDB for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

3D PDB for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

SMILES for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

INCHI for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

Structure for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)

3D Structure for NP0027216 (6'-O-acetyl-3beta-pregna-5,20-dienyl-alpha-L-galactopyranoside)