NP-MRD: Showing NP-Card for (+)-16-O-acetyl-20-formylhyrtiosal (NP0026020)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:59:17 UTC

Updated at

2021-06-29 23:51:18 UTC

NP-MRD ID

NP0026020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-16-O-acetyl-20-formylhyrtiosal

Provided By

JEOL Database JEOL Logo

Description

(+)-16-O-acetyl-20-formylhyrtiosal is found in Hyrtios erectus. (+)-16-O-acetyl-20-formylhyrtiosal was first documented in 2004 (PMID: 15165168). Based on a literature review very few articles have been published on (+)-16-O-Acetyl-20-Formylhyrtiosal.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

 70 73  0  0  0  0            999 V2000
    3.6246    2.3020    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2690    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    4.0084    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    3.2030    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    4.0577    0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340    3.3089   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4680    1.9403    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    1.0162   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1614    1.8041   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.3566   -1.9959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6993   -0.8789   -2.7148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2657   -1.9202   -1.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -3.3109   -2.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6481   -3.2798   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -3.8995   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -4.1702   -4.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -4.2825   -1.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1171   -3.7277   -0.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7395   -2.3619    0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3781   -1.3055   -0.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6770   -0.9118   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.0805   -0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4283    0.7129    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4915    1.9344    1.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    3.2041    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.6776    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.0969    2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    5.3483   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    5.5281   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    6.8843   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.5564   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    6.6246    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2901    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.3177    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.5915    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.2798    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    3.9591   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.1297   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.4027    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.1648   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    1.2210   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.6738   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.0788   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.0374   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.5716   -3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.3252   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.1311   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -4.2616   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.5663   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -3.0315   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.0597   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -5.2286   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.5490   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.6786   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -4.4323    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.9992    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -2.5058    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.0990   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -1.7280   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.6082   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.5167    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.0405    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.1033    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    4.0527    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    3.0516    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    3.4980    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.9857    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.7585   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    7.4990   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    7.0163    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  7 24  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 24 26  1  1  0  0  0
 20 19  1  0  0  0  0
 12 47  1  1  0  0  0
 20 12  1  0  0  0  0
 13 15  1  6  0  0  0
 30 29  2  0  0  0  0
 13 14  1  0  0  0  0
 29 28  1  0  0  0  0
 20 21  1  6  0  0  0
 18 17  1  0  0  0  0
  8  9  1  6  0  0  0
 28 32  2  0  0  0  0
  7  6  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
  5 28  1  0  0  0  0
 11 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10  8  1  0  0  0  0
 26 67  1  0  0  0  0
 22  8  1  0  0  0  0
 26 27  2  0  0  0  0
 15 16  2  0  0  0  0
 32 31  1  0  0  0  0
 15 51  1  0  0  0  0
 31 30  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  2  0  0  0  0
 32 70  1  0  0  0  0
 30 69  1  0  0  0  0
 29 68  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 22 61  1  1  0  0  0
  7 39  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
  5 36  1  1  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.6246    2.3020    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2690    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    4.0084    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    3.2030    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    4.0577    0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340    3.3089   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.9403    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    1.0162   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1614    1.8041   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.3566   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.8789   -2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.9202   -1.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -3.3109   -2.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6481   -3.2798   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -3.8995   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -4.1702   -4.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -4.2825   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.7277   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -2.3619    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -1.3055   -0.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6770   -0.9118   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.0805   -0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4283    0.7129    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.9344    1.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    3.2041    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.6776    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.0969    2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    5.3483   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    5.5281   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    6.8843   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.5564   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    6.6246    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2901    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.3177    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.5915    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.2798    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    3.9591   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.1297   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.4027    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.1648   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    1.2210   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.6738   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.0788   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.0374   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.5716   -3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.3252   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.1311   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -4.2616   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.5663   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -3.0315   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.0597   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -5.2286   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.5490   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.6786   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -4.4323    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.9992    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -2.5058    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.0990   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -1.7280   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.6082   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.5167    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.0405    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.1033    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    4.0527    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    3.0516    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    3.4980    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.9857    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.7585   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    7.4990   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    7.0163    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7 24  1  0
 24 23  1  0
 22 23  1  0
 13 12  1  0
 24 26  1  1
 20 19  1  0
 12 47  1  1
 20 12  1  0
 13 15  1  6
 30 29  2  0
 13 14  1  0
 29 28  1  0
 20 21  1  6
 18 17  1  0
  8  9  1  6
 28 32  2  0
  7  6  1  0
 20 22  1  0
 24 25  1  0
 12 11  1  0
  6  5  1  0
  5 28  1  0
 11 10  1  0
  5  4  1  0
 10  8  1  0
 26 67  1  0
 22  8  1  0
 26 27  2  0
 15 16  2  0
 32 31  1  0
 15 51  1  0
 31 30  1  0
  4  2  1  0
 18 19  1  0
  2  1  1  0
 17 13  1  0
  2  3  2  0
 32 70  1  0
 30 69  1  0
 29 68  1  0
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 19 56  1  0
 19 57  1  0
 11 45  1  0
 11 46  1  0
 10 43  1  0
 10 44  1  0
 22 61  1  1
  7 39  1  1
 23 62  1  0
 23 63  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  6 37  1  0
  6 38  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
  5 36  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306192119593D          

 70 73  0  0  0  0            999 V2000
    3.6246    2.3020    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2690    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    4.0084    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    3.2030    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    4.0577    0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340    3.3089   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4680    1.9403    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    1.0162   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1614    1.8041   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.3566   -1.9959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6993   -0.8789   -2.7148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2657   -1.9202   -1.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -3.3109   -2.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6481   -3.2798   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -3.8995   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -4.1702   -4.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -4.2825   -1.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1171   -3.7277   -0.2813 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7395   -2.3619    0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3781   -1.3055   -0.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6770   -0.9118   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.0805   -0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4283    0.7129    0.9874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4915    1.9344    1.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    3.2041    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.6776    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.0969    2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    5.3483   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    5.5281   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    6.8843   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.5564   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    6.6246    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2901    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.3177    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.5915    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.2798    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    3.9591   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.1297   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.4027    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.1648   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    1.2210   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.6738   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.0788   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.0374   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.5716   -3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.3252   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.1311   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -4.2616   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.5663   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -3.0315   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.0597   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -5.2286   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.5490   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.6786   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -4.4323    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.9992    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -2.5058    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.0990   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -1.7280   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.6082   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.5167    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.0405    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.1033    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    4.0527    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    3.0516    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    3.4980    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.9857    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.7585   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    7.4990   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    7.0163    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  7 24  1  0  0  0  0
 24 23  1  0  0  0  0
 22 23  1  0  0  0  0
 13 12  1  0  0  0  0
 24 26  1  1  0  0  0
 20 19  1  0  0  0  0
 12 47  1  1  0  0  0
 20 12  1  0  0  0  0
 13 15  1  6  0  0  0
 30 29  2  0  0  0  0
 13 14  1  0  0  0  0
 29 28  1  0  0  0  0
 20 21  1  6  0  0  0
 18 17  1  0  0  0  0
  8  9  1  6  0  0  0
 28 32  2  0  0  0  0
  7  6  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 12 11  1  0  0  0  0
  6  5  1  0  0  0  0
  5 28  1  0  0  0  0
 11 10  1  0  0  0  0
  5  4  1  0  0  0  0
 10  8  1  0  0  0  0
 26 67  1  0  0  0  0
 22  8  1  0  0  0  0
 26 27  2  0  0  0  0
 15 16  2  0  0  0  0
 32 31  1  0  0  0  0
 15 51  1  0  0  0  0
 31 30  1  0  0  0  0
  4  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 17 13  1  0  0  0  0
  2  3  2  0  0  0  0
 32 70  1  0  0  0  0
 30 69  1  0  0  0  0
 29 68  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 22 61  1  1  0  0  0
  7 39  1  1  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
  5 36  1  1  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O5/c1-18(30)32-20(19-8-12-31-15-19)13-22-25(3,17-29)14-23-26(4)10-6-9-24(2,16-28)21(26)7-11-27(22,23)5/h8,12,15-17,20-23H,6-7,9-11,13-14H2,1-5H3/t20-,21-,22+,23+,24-,25+,26-,27-/m1/s1

> <INCHI_KEY>
MCJQZTKYTPDPJK-SZORDRAFSA-N

> <FORMULA>
C27H38O5

> <MOLECULAR_WEIGHT>
442.596

> <EXACT_MASS>
442.271924324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.53584450047706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-[(2R,3R,3aS,5aS,6S,9aS,9bS)-2,6-diformyl-2,3a,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl acetate

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.722642193666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885451494849663

> <JCHEM_POLAR_SURFACE_AREA>
73.58000000000001

> <JCHEM_REFRACTIVITY>
121.60619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-2-[(2R,3R,3aS,5aS,6S,9aS,9bS)-2,6-diformyl-2,3a,6,9a-tetramethyl-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.6246    2.3020    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2690    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    4.0084    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    3.2030    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    4.0577    0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340    3.3089   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.9403    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    1.0162   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1614    1.8041   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.3566   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.8789   -2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.9202   -1.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -3.3109   -2.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6481   -3.2798   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -3.8995   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -4.1702   -4.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -4.2825   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.7277   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -2.3619    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -1.3055   -0.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6770   -0.9118   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.0805   -0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4283    0.7129    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.9344    1.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    3.2041    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.6776    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.0969    2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    5.3483   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    5.5281   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    6.8843   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.5564   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    6.6246    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2901    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.3177    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.5915    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.2798    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    3.9591   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.1297   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.4027    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.1648   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    1.2210   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.6738   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.0788   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.0374   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.5716   -3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.3252   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.1311   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -4.2616   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.5663   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -3.0315   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.0597   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -5.2286   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.5490   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.6786   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -4.4323    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.9992    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -2.5058    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.0990   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -1.7280   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.6082   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.5167    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.0405    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.1033    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    4.0527    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    3.0516    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    3.4980    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.9857    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.7585   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    7.4990   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    7.0163    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7 24  1  0
 24 23  1  0
 22 23  1  0
 13 12  1  0
 24 26  1  1
 20 19  1  0
 12 47  1  1
 20 12  1  0
 13 15  1  6
 30 29  2  0
 13 14  1  0
 29 28  1  0
 20 21  1  6
 18 17  1  0
  8  9  1  6
 28 32  2  0
  7  6  1  0
 20 22  1  0
 24 25  1  0
 12 11  1  0
  6  5  1  0
  5 28  1  0
 11 10  1  0
  5  4  1  0
 10  8  1  0
 26 67  1  0
 22  8  1  0
 26 27  2  0
 15 16  2  0
 32 31  1  0
 15 51  1  0
 31 30  1  0
  4  2  1  0
 18 19  1  0
  2  1  1  0
 17 13  1  0
  2  3  2  0
 32 70  1  0
 30 69  1  0
 29 68  1  0
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 19 56  1  0
 19 57  1  0
 11 45  1  0
 11 46  1  0
 10 43  1  0
 10 44  1  0
 22 61  1  1
  7 39  1  1
 23 62  1  0
 23 63  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  6 37  1  0
  6 38  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
  5 36  1  1
  1 33  1  0
  1 34  1  0
  1 35  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       3.625   2.302   2.350  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.501   3.269   2.139  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.053   4.008   3.005  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.069   3.203   0.849  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.958   4.058   0.528  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.034   3.309  -0.459  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.468   1.940   0.048  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.129   1.016  -1.035  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.161   1.804  -1.872  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.118   0.357  -1.996  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.699  -0.879  -2.715  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.266  -1.920  -1.715  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.606  -3.311  -2.336  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.648  -3.280  -3.463  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.303  -3.900  -2.899  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.109  -4.170  -4.081  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.044  -4.282  -1.213  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.117  -3.728  -0.281  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.740  -2.362   0.298  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.378  -1.306  -0.782  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.677  -0.912  -1.518  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.700  -0.081  -0.098  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.428   0.713   0.987  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.492   1.934   1.250  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.336   3.204   1.417  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.780   1.678   2.583  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.296   1.097   2.696  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.442   5.348  -0.064  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.356   5.528  -1.143  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.488   6.884  -1.323  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.724   7.556  -0.427  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.100   6.625   0.338  0.00  0.00           C+0
HETATM   33  H   UNK     0       3.296   1.290   2.099  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.923   2.318   3.402  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.481   2.591   1.736  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.377   4.280   1.429  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.806   3.959  -0.729  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.596   3.130  -1.386  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.435   1.403   0.367  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.005   2.165  -1.281  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.573   1.221  -2.696  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.700   2.674  -2.352  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.234   1.079  -2.742  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.773   0.037  -1.439  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.462  -0.572  -3.436  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.110  -1.325  -3.305  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.413  -2.131  -1.046  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.729  -4.262  -3.946  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.376  -2.566  -4.247  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.649  -3.031  -3.110  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.504  -4.060  -2.162  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.394  -5.229  -1.646  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.175  -4.549  -0.595  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.076  -3.679  -0.807  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.268  -4.432   0.546  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.566  -1.999   0.922  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.886  -2.506   0.974  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.204  -0.099  -1.012  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.402  -1.728  -1.566  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.503  -0.608  -2.551  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.832  -0.517   0.430  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.416   1.040   0.651  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.580   0.103   1.885  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.741   4.053   1.766  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.121   3.052   2.168  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.829   3.498   0.487  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.333   1.986   3.488  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.855   4.758  -1.716  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.058   7.499  -2.005  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.459   7.016   1.115  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   28    4   36                                             
CONECT    6    7    5   37   38                                             
CONECT    7    8   24    6   39                                             
CONECT    8    7    9   10   22                                             
CONECT    9    8   40   41   42                                             
CONECT   10   11    8   43   44                                             
CONECT   11   12   10   45   46                                             
CONECT   12   13   47   20   11                                             
CONECT   13   12   15   14   17                                             
CONECT   14   13   48   49   50                                             
CONECT   15   13   16   51                                                  
CONECT   16   15                                                            
CONECT   17   18   13   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   20   18   56   57                                             
CONECT   20   19   12   21   22                                             
CONECT   21   20   58   59   60                                             
CONECT   22   23   20    8   61                                             
CONECT   23   24   22   62   63                                             
CONECT   24    7   23   26   25                                             
CONECT   25   24   64   65   66                                             
CONECT   26   24   67   27                                                  
CONECT   27   26                                                            
CONECT   28   29   32    5                                                  
CONECT   29   30   28   68                                                  
CONECT   30   29   31   69                                                  
CONECT   31   32   30                                                       
CONECT   32   28   31   70                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
    3.6246    2.3020    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    3.2690    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0525    4.0084    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688    3.2030    0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    4.0577    0.5280 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0340    3.3089   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    1.9403    0.0478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1289    1.0162   -1.0352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1614    1.8041   -1.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    0.3566   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.8789   -2.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.9202   -1.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6058   -3.3109   -2.3362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6481   -3.2798   -3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3032   -3.8995   -2.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -4.1702   -4.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -4.2825   -1.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171   -3.7277   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -2.3619    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -1.3055   -0.7820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6770   -0.9118   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.0805   -0.0977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4283    0.7129    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    1.9344    1.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3356    3.2041    1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    1.6776    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    1.0969    2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420    5.3483   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    5.5281   -1.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    6.8843   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    7.5564   -0.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001    6.6246    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961    1.2901    2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233    2.3177    3.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814    2.5915    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768    4.2798    1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8062    3.9591   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    3.1297   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354    1.4027    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    2.1648   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    1.2210   -2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    2.6738   -2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    1.0788   -2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    0.0374   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.5716   -3.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -1.3252   -3.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.1311   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -4.2616   -3.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -2.5663   -4.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494   -3.0315   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -4.0597   -2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -5.2286   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745   -4.5490   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757   -3.6786   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -4.4323    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.9992    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -2.5058    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.0990   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -1.7280   -1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5035   -0.6082   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -0.5167    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.0405    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5798    0.1033    1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    4.0527    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1212    3.0516    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293    3.4980    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333    1.9857    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    4.7585   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    7.4990   -2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    7.0163    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7 24  1  0
 24 23  1  0
 22 23  1  0
 13 12  1  0
 24 26  1  1
 20 19  1  0
 12 47  1  1
 20 12  1  0
 13 15  1  6
 30 29  2  0
 13 14  1  0
 29 28  1  0
 20 21  1  6
 18 17  1  0
  8  9  1  6
 28 32  2  0
  7  6  1  0
 20 22  1  0
 24 25  1  0
 12 11  1  0
  6  5  1  0
  5 28  1  0
 11 10  1  0
  5  4  1  0
 10  8  1  0
 26 67  1  0
 22  8  1  0
 26 27  2  0
 15 16  2  0
 32 31  1  0
 15 51  1  0
 31 30  1  0
  4  2  1  0
 18 19  1  0
  2  1  1  0
 17 13  1  0
  2  3  2  0
 32 70  1  0
 30 69  1  0
 29 68  1  0
 18 54  1  0
 18 55  1  0
 17 52  1  0
 17 53  1  0
 19 56  1  0
 19 57  1  0
 11 45  1  0
 11 46  1  0
 10 43  1  0
 10 44  1  0
 22 61  1  1
  7 39  1  1
 23 62  1  0
 23 63  1  0
 14 48  1  0
 14 49  1  0
 14 50  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  9 40  1  0
  9 41  1  0
  9 42  1  0
  6 37  1  0
  6 38  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
  5 36  1  1
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₅

Average Mass

442.5960 Da

Monoisotopic Mass

442.27192 Da

IUPAC Name

(1R)-2-[(2R,3R,3aS,5aS,6S,9aS,9bS)-2,6-diformyl-2,3a,6,9a-tetramethyl-dodecahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl acetate

Traditional Name

(1R)-2-[(2R,3R,3aS,5aS,6S,9aS,9bS)-2,6-diformyl-2,3a,6,9a-tetramethyl-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-1-(furan-3-yl)ethyl acetate

CAS Registry Number

Not Available

SMILES

[H]C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@]2([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@]3([H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C27H38O5/c1-18(30)32-20(19-8-12-31-15-19)13-22-25(3,17-29)14-23-26(4)10-6-9-24(2,16-28)21(26)7-11-27(22,23)5/h8,12,15-17,20-23H,6-7,9-11,13-14H2,1-5H3/t20-,21-,22+,23+,24-,25+,26-,27-/m1/s1

InChI Key

MCJQZTKYTPDPJK-SZORDRAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Hyrtios erectus	JEOL database	Qiu, Y., et al, J. Nat. Prod. 67, 921 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Aromatic monoterpenoid
11-noriridane monoterpenoid
Furan
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	4.55	ALOGPS
logP	4.72	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.61 m³·mol⁻¹	ChemAxon
Polarizability	49.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

10190630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21578970

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qiu Y, Deng Z, Pei Y, Fu H, Li J, Proksch P, Lin W: Sesterterpenoids from the marine sponge Hyrtios erectus. J Nat Prod. 2004 May;67(5):921-4. doi: 10.1021/np030457x. [PubMed:15165168 ]
Qiu, Y., et al. (2004). Qiu, Y., et al, J. Nat. Prod. 67, 921 (2004). J. Nat. Prod..

Showing NP-Card for (+)-16-O-acetyl-20-formylhyrtiosal (NP0026020)

MOL for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

3D MOL for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

3D SDF for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

3D-SDF for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

PDB for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

3D PDB for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

SMILES for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

INCHI for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

Structure for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)

3D Structure for NP0026020 ((+)-16-O-acetyl-20-formylhyrtiosal)