NP-MRD: Showing NP-Card for SQ-02-S-V1 (NP0004161)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 01:39:32 UTC

Updated at

2021-07-15 16:48:25 UTC

NP-MRD ID

NP0004161

Secondary Accession Numbers

None

Natural Product Identification

Common Name

SQ-02-S-V1

Provided By

NPAtlas

Description

2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. SQ-02-S-V1 is found in Stachybotrys. It was first documented in 2002 (PMID: 12014438). Based on a literature review very few articles have been published on 2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117503D          

 79 83  0  0  0  0            999 V2000
    3.9037    5.1031   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.9159   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.1183   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.6145   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5043   -1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.5121   -2.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6479   -0.9183   -1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7110   -1.1020   -0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -0.6453   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.3244   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.6938   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -3.4463   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -4.8313   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -2.7900   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.4083   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.6410   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.7982   -0.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6323    0.8856   -0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.1435    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4863    2.3410   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    3.3243   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    1.3178   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    2.3187    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4267    3.6968    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    1.3524    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -0.4495   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.8299    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.2751   -1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6692   -2.5589   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0080   -3.2271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.9152    1.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190   -4.1293    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.8440    2.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5175   -0.9529    1.7383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278   -0.2075    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1292    0.8328    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0261    1.9168    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.4049    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    5.6854   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    4.7553   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    5.7445   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.8194   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.7401   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.6581   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.5021   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.3416   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -5.4224   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.3435   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.2979   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3298    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    2.9594   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673    1.4582   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2868    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    3.5149    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    4.4014    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    4.0406    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.4470    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    1.8524    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    1.1681    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -4.3272   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.0975   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -3.3059   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.2846   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.7488   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.2606    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.9337    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -4.2366    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -5.0548    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.2816    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.2156    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.4147    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1636    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.3783    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    2.8858    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.5925    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.9705    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.6109    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.5767   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.0716    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36  5  1  0  0  0  0
 29  8  1  0  0  0  0
 35  8  1  0  0  0  0
 16 10  1  0  0  0  0
 26 15  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  6  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  6  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  1  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    3.9037    5.1031   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.9159   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.1183   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.6145   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5043   -1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.5121   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.9183   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -1.1020   -0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -0.6453   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.3244   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.6938   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -3.4463   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -4.8313   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -2.7900   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.4083   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.6410   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.7982   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.8856   -0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.1435    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4863    2.3410   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    3.3243   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    1.3178   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    2.3187    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4267    3.6968    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    1.3524    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -0.4495   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.8299    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.2751   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -2.5589   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0080   -3.2271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.9152    1.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190   -4.1293    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.8440    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.9529    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.2075    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1292    0.8328    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0261    1.9168    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.4049    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    5.6854   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    4.7553   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    5.7445   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.8194   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.7401   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.6581   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.5021   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.3416   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -5.4224   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.3435   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.2979   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3298    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    2.9594   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673    1.4582   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2868    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    3.5149    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    4.4014    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    4.0406    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.4470    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    1.8524    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    1.1681    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -4.3272   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.0975   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -3.3059   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.2846   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.7488   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.2606    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.9337    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -4.2366    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -5.0548    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.2816    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.2156    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.4147    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1636    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.3783    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    2.8858    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.5925    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.9705    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.6109    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.5767   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.0716    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 36  5  1  0
 29  8  1  0
 35  8  1  0
 16 10  1  0
 26 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 13 47  1  0
 14 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  6
 22 52  1  0
 23 53  1  1
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  6
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  1
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
M  END


  Mrv1652307012117503D          

 79 83  0  0  0  0            999 V2000
    3.9037    5.1031   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.9159   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.1183   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.6145   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5043   -1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.5121   -2.2991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6479   -0.9183   -1.8346 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7110   -1.1020   -0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -0.6453   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.3244   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.6938   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -3.4463   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -4.8313   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -2.7900   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.4083   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.6410   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.7982   -0.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6323    0.8856   -0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.1435    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4863    2.3410   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    3.3243   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    1.3178   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    2.3187    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4267    3.6968    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    1.3524    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -0.4495   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.8299    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.2751   -1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6692   -2.5589   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0080   -3.2271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.9152    1.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190   -4.1293    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.8440    2.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5175   -0.9529    1.7383 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1278   -0.2075    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1292    0.8328    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0261    1.9168    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.4049    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    5.6854   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    4.7553   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    5.7445   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.8194   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.7401   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.6581   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.5021   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.3416   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -5.4224   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.3435   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.2979   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3298    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    2.9594   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673    1.4582   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2868    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    3.5149    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    4.4014    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    4.0406    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.4470    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    1.8524    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    1.1681    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -4.3272   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.0975   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -3.3059   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.2846   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.7488   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.2606    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.9337    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -4.2366    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -5.0548    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.2816    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.2156    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.4147    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1636    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.3783    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    2.8858    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.5925    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.9705    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.6109    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.5767   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.0716    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 36  5  1  0  0  0  0
 29  8  1  0  0  0  0
 35  8  1  0  0  0  0
 16 10  1  0  0  0  0
 26 15  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  1  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  6  0  0  0
 22 52  1  0  0  0  0
 23 53  1  1  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 65  1  6  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  1  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004161

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]2(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)/t16-,22-,23-,24+,29+,30-/m0/s1

> <INCHI_KEY>
BVEXIWYXUHMACH-ZSPGBESWSA-N

> <FORMULA>
C30H41NO7

> <MOLECULAR_WEIGHT>
527.658

> <EXACT_MASS>
527.288302664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
58.06946866849351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.876157065333335

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.054519200529716

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.198709784645316

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6701326415904845

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
140.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    3.9037    5.1031   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.9159   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.1183   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.6145   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5043   -1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.5121   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.9183   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -1.1020   -0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -0.6453   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.3244   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.6938   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -3.4463   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -4.8313   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -2.7900   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.4083   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.6410   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.7982   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.8856   -0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.1435    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4863    2.3410   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    3.3243   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    1.3178   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    2.3187    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4267    3.6968    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    1.3524    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -0.4495   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.8299    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.2751   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -2.5589   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0080   -3.2271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.9152    1.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190   -4.1293    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.8440    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.9529    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.2075    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1292    0.8328    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0261    1.9168    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.4049    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    5.6854   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    4.7553   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    5.7445   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.8194   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.7401   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.6581   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.5021   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.3416   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -5.4224   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.3435   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.2979   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3298    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    2.9594   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673    1.4582   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2868    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    3.5149    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    4.4014    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    4.0406    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.4470    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    1.8524    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    1.1681    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -4.3272   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.0975   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -3.3059   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.2846   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.7488   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.2606    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.9337    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -4.2366    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -5.0548    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.2816    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.2156    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.4147    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1636    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.3783    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    2.8858    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.5925    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.9705    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.6109    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.5767   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.0716    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 36  5  1  0
 29  8  1  0
 35  8  1  0
 16 10  1  0
 26 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 13 47  1  0
 14 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  6
 22 52  1  0
 23 53  1  1
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  6
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  1
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.904   5.103  -1.616  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.043   3.916  -1.392  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.809   4.118  -1.197  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.510   2.615  -1.384  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.662   1.504  -1.167  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.695   0.512  -2.299  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.648  -0.918  -1.835  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.711  -1.102  -0.645  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.448  -0.645  -1.179  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.726  -1.324  -0.917  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.657  -2.694  -0.943  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.766  -3.446  -0.696  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.675  -4.831  -0.728  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.950  -2.790  -0.420  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.026  -1.408  -0.391  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.915  -0.641  -0.640  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.232   0.798  -0.590  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.632   0.886  -0.178  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.336   2.143   0.113  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.486   2.341  -0.776  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.236   3.324  -0.778  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.757   1.318  -1.709  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.744   2.319   1.533  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.427   3.697   1.609  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.770   1.352   2.054  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.091  -0.450  -0.108  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.280  -0.830   0.163  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.678  -3.275  -1.258  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.669  -2.559  -0.322  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.008  -3.227  -0.679  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.243  -2.915   1.056  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.019  -4.129   1.596  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.371  -1.844   2.082  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.518  -0.953   1.738  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.128  -0.208   0.482  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.129   0.833   0.116  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.026   1.917   1.201  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.545   0.405   0.055  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.040   5.685  -0.668  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.926   4.755  -1.902  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.545   5.745  -2.437  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.616   1.819  -1.011  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.883   0.740  -3.045  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.650   0.658  -2.844  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.167  -1.502  -2.671  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.631  -1.342  -1.683  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.478  -5.422  -0.549  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.851  -3.344  -0.218  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.105   1.298  -1.575  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.632   1.330   0.197  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.576   2.959  -0.156  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.367   1.458  -2.498  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.890   2.287   2.243  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.511   3.515   1.509  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.005   4.401   0.886  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.276   4.041   2.660  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.342   0.447   2.502  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.327   1.852   2.925  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.604   1.168   1.330  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.653  -4.327  -0.951  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.913  -3.098  -2.307  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.095  -3.306  -1.803  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.977  -4.285  -0.332  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.867  -2.749  -0.225  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.165  -3.261   1.100  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.087  -3.934   1.674  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.645  -4.237   2.658  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.733  -5.055   1.089  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.591  -2.282   3.099  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.464  -1.216   2.179  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.493  -1.415   1.726  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.558  -0.164   2.547  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.209   0.378   0.804  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.373   2.886   0.837  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.736   1.593   2.005  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.988   1.970   1.603  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.773  -0.611   0.362  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.902   0.577  -1.004  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.226   1.072   0.663  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   29   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   47                                                       
CONECT   14   12   15   48                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   26                                                  
CONECT   19   18   20   23   51                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   52                                                       
CONECT   23   19   24   25   53                                             
CONECT   24   23   54   55   56                                             
CONECT   25   23   57   58   59                                             
CONECT   26   18   27   15                                                  
CONECT   27   26                                                            
CONECT   28   11   29   60   61                                             
CONECT   29   28   30   31    8                                             
CONECT   30   29   62   63   64                                             
CONECT   31   29   32   33   65                                             
CONECT   32   31   66   67   68                                             
CONECT   33   31   34   69   70                                             
CONECT   34   33   35   71   72                                             
CONECT   35   34   36    8   73                                             
CONECT   36   35   37   38    5                                             
CONECT   37   36   74   75   76                                             
CONECT   38   36   77   78   79                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
    3.9037    5.1031   -1.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    3.9159   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    4.1183   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104    2.6145   -1.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.5043   -1.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6946    0.5121   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.9183   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -1.1020   -0.6448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4477   -0.6453   -1.1787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.3244   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -2.6938   -0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -3.4463   -0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -4.8313   -0.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9496   -2.7900   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.4083   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -0.6410   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323    0.7982   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6323    0.8856   -0.1776 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    2.1435    0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4863    2.3410   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    3.3243   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572    1.3178   -1.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7442    2.3187    1.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4267    3.6968    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    1.3524    2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913   -0.4495   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.8299    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784   -3.2751   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692   -2.5589   -0.3224 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0080   -3.2271   -0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.9152    1.0564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0190   -4.1293    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3712   -1.8440    2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -0.9529    1.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278   -0.2075    0.4824 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1292    0.8328    0.1156 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0261    1.9168    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    0.4049    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396    5.6854   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9257    4.7553   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447    5.7445   -2.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    1.8194   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828    0.7401   -3.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504    0.6581   -2.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1671   -1.5021   -2.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -1.3416   -1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -5.4224   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8510   -3.3435   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    1.2979   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    1.3298    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    2.9594   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3673    1.4582   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    2.2868    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106    3.5149    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0047    4.4014    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2759    4.0406    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420    0.4470    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269    1.8524    2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    1.1681    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525   -4.3272   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -3.0975   -2.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -3.3059   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -4.2846   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.7488   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646   -3.2606    1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0870   -3.9337    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454   -4.2366    2.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -5.0548    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -2.2816    3.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -1.2156    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -1.4147    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584   -0.1636    2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.3783    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732    2.8858    0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.5925    2.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    1.9705    1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -0.6109    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.5767   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    1.0716    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 18 26  1  0
 26 27  2  0
 11 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 36  5  1  0
 29  8  1  0
 35  8  1  0
 16 10  1  0
 26 15  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 13 47  1  0
 14 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  6
 22 52  1  0
 23 53  1  1
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  6
 32 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  1
 37 74  1  0
 37 75  1  0
 37 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(1S,13R,14S,17S,19S)-19-(Acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0,.0,.0,]henicosa-3,8,10-trien-6-yl]-3-methylbutanoate	Generator

Chemical Formula

C₃₀H₄₁NO₇

Average Mass

527.6580 Da

Monoisotopic Mass

527.28830 Da

IUPAC Name

2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

Traditional Name

2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N1CC2=C3O[C@@]45CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@H](C)[C@@]5(C)CC3=C(O)C=C2C1=O)C(O)=O

InChI Identifier

InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)/t16-,22-,23-,24?,29+,30-/m0/s1

InChI Key

BVEXIWYXUHMACH-ZSPGBESWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stachybotrys	NPAtlas	12014438

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Valine or derivatives
Alpha-amino acid or derivatives
Isoindolone
Isoindoline
Isoindole or derivatives
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Carboxylic acid
Ether
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.77	ALOGPS
logP	4.88	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.7 m³·mol⁻¹	ChemAxon
Polarizability	58.07 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	No	ChemAxon

External Links

NPAtlas ID

NPA007792

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9278533

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11103392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Minagawa K, Kouzuki S, Tani H, Ishii K, Tanimoto T, Terui Y, Kamigauchi T: Novel stachyflin derivatives from Stachybotrys sp. RF-7260. Fermentation, isolation, structure elucidation and biological activities. J Antibiot (Tokyo). 2002 Mar;55(3):239-48. doi: 10.7164/antibiotics.55.239. [PubMed:12014438 ]

Showing NP-Card for SQ-02-S-V1 (NP0004161)

MOL for NP0004161 (SQ-02-S-V1)

3D MOL for NP0004161 (SQ-02-S-V1)

3D SDF for NP0004161 (SQ-02-S-V1)

3D-SDF for NP0004161 (SQ-02-S-V1)

PDB for NP0004161 (SQ-02-S-V1)

3D PDB for NP0004161 (SQ-02-S-V1)

SMILES for NP0004161 (SQ-02-S-V1)

INCHI for NP0004161 (SQ-02-S-V1)

Structure for NP0004161 (SQ-02-S-V1)

3D Structure for NP0004161 (SQ-02-S-V1)