NP-MRD: Showing NP-Card for (1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate (NP0172616)

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Record Information

Version

2.0

Created at

2022-09-03 09:34:45 UTC

Updated at

2022-09-03 09:34:45 UTC

NP-MRD ID

NP0172616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate

Description

Amotsangin F belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Amotsangin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211342D          

 45 50  0  0  1  0            999 V2000
    1.5231    2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343    1.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1623    2.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0815    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    3.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    2.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5433    2.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
  2 45  1  0  0  0  0
 43 45  1  0  0  0  0
 34 45  1  0  0  0  0
M  END

     RDKit          3D

 83 88  0  0  0  0  0  0  0  0999 V2000
    0.8097   -2.2676   -2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -1.8122   -1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.5848   -0.9292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2559    0.0479   -1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2819   -1.1179   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    0.5321   -2.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    1.1671   -3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728    1.5402   -2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796    1.5372   -3.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4608    3.4260    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857    3.0032    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382    2.1515    1.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1877    1.4313   -4.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3460    3.8498    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    3.0767    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    3.7224   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    4.0561   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    2.9164   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 78  1  0
M  END


  Mrv1652309032211342D          

 45 50  0  0  1  0            999 V2000
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    2.0147    1.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8273    1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    2.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    4.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2059    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9628    2.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.9806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1454    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4734    1.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930    1.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4893   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6369    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5977   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6999   -0.5430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9626   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759   -2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.5291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0681    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    0.7918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 44  1  1  0  0  0
  2 45  1  0  0  0  0
 43 45  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]1[C@@H](OC=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H38O10/c1-20-28(33(4)14-12-26(37)45-32(2,3)24(33)17-27(38)40-6)29(42-19-36)30(43-31(39)21-10-8-7-9-11-21)34(5)23(22-13-15-41-18-22)16-25-35(20,34)44-25/h7-15,18-19,23-25,28-30H,1,16-17H2,2-6H3/t23-,24-,25+,28+,29+,30-,33-,34+,35+/m0/s1

> <INCHI_KEY>
MBJRGZBGRXEENH-XHJYCJBQSA-N

> <FORMULA>
C35H38O10

> <MOLECULAR_WEIGHT>
618.679

> <EXACT_MASS>
618.246497424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.807978455961944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-3-(formyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl benzoate

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.889568221000003

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8598360685487236

> <JCHEM_POLAR_SURFACE_AREA>
130.87

> <JCHEM_REFRACTIVITY>
159.70429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R,1bR,2R,3R,4R,5aS,5bR)-3-(formyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.843   4.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.761   2.891   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.291   3.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.903   4.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.144   3.569   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.389   4.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.666   6.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.278   7.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.271   8.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.765   7.938   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.006   7.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.619   8.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.520   6.744   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.068   5.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.481   4.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.718   5.793   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.541   7.323   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.131   5.181   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.367   6.098   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.208   1.830   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.738   2.007   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.350   3.420   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.880   3.596   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.596   0.417   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.513  -0.819   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.043  -0.643   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.656   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.961  -1.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.491  -1.704   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.408  -2.941   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.796  -4.354   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.266  -4.530   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.348  -3.293   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.066   0.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.849  -1.085   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.173  -1.014   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.664  -2.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.133  -2.935   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.148  -4.475   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.688  -4.965   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.771  -3.728   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.704  -0.552   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.689   0.988   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.994   2.497   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.148   1.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    6   14                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20    3   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   24   35   36   45                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   45                                                       
CONECT   45   44    2   43   34                                             
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₈O₁₀

Average Mass

618.6790 Da

Monoisotopic Mass

618.24650 Da

IUPAC Name

(R,1bR,2R,3R,4R,5aS,5bR)-3-(formyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-2,3,4,7-tetrahydrooxepin-4-yl]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-2-yl benzoate

Traditional Name

(R,1bR,2R,3R,4R,5aS,5bR)-3-(formyloxy)--(furan-3-yl)-4-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-1b-methyl-5-methylidene-hexahydroindeno[1,7a-b]oxiren-2-yl benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]1[C@@H](OC=O)[C@H](OC(=O)C2=CC=CC=C2)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)C1=COC=C1

InChI Identifier

InChI=1S/C35H38O10/c1-20-28(33(4)14-12-26(37)45-32(2,3)24(33)17-27(38)40-6)29(42-19-36)30(43-31(39)21-10-8-7-9-11-21)34(5)23(22-13-15-41-18-22)16-25-35(20,34)44-25/h7-15,18-19,23-25,28-30H,1,16-17H2,2-6H3/t23-,24-,25+,28+,29+,30-,33-,34+,35+/m0/s1

InChI Key

MBJRGZBGRXEENH-XHJYCJBQSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	5.28	ALOGPS
logP	4.89	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	130.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	159.7 m³·mol⁻¹	ChemAxon
Polarizability	62.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038443

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770857

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate (NP0172616)

MOL for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

3D MOL for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

3D SDF for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

3D-SDF for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

PDB for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

3D PDB for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

SMILES for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

INCHI for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

Structure for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)

3D Structure for NP0172616 ((1ar,3s,3ar,4r,5r,6r,7as)-5-(formyloxy)-3-(furan-3-yl)-6-[(3r,4r)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3h-oxepin-4-yl]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-4-yl benzoate)