[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate

C36H38O8S — CID 143103151

IUPAC[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate
SMILESCSCO[C@@H]1C(C(C)C)[C@@H](O)[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1c2c(C(=O)c4ccccc4)oc(OC(=O)c4ccccc4)c2CC[C@@]13C
InChIInChI=1S/C36H38O8S/c1-19(2)25-28(38)31-36(44-31)34(3)16-15-22-26(23(34)17-24-35(36,43-24)30(25)40-18-45-4)29(27(37)20-11-7-5-8-12-20)41-33(22)42-32(39)21-13-9-6-10-14-21/h5-14,19,23-25,28,30-31,38H,15-18H2,1-4H3/t23-,24-,25?,28+,30+,31-,34-,35+,36+/m0/s1
InChIKeyWKBODNQMYJIAMH-VVDFNIKCSA-N
MW630.76 g/mol
LogP5.80
Rot. Bonds8

About [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate

[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate (PubChem CID 143103151) has the molecular formula C36H38O8S and a molecular weight of 630.76 g/mol. Its IUPAC name is [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate
PubChem CID143103151
Molecular FormulaC36H38O8S
Molecular Weight630.76 g/mol
Exact Mass630.23
IUPAC Name[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate
SMILESCSCO[C@@H]1C(C(C)C)[C@@H](O)[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1c2c(C(=O)c4ccccc4)oc(OC(=O)c4ccccc4)c2CC[C@@]13C
InChIInChI=1S/C36H38O8S/c1-19(2)25-28(38)31-36(44-31)34(3)16-15-22-26(23(34)17-24-35(36,43-24)30(25)40-18-45-4)29(27(37)20-11-7-5-8-12-20)41-33(22)42-32(39)21-13-9-6-10-14-21/h5-14,19,23-25,28,30-31,38H,15-18H2,1-4H3/t23-,24-,25?,28+,30+,31-,34-,35+,36+/m0/s1
InChIKeyWKBODNQMYJIAMH-VVDFNIKCSA-N
XLogP5.80
TPSA111.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4S,5R,7S,8S,10S)-7-fluoro-5,16-dihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-14-yl]-phenylmethanone
CID 142488181
4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one
CID 91234171
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-15-benzoyl-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 59638625
(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-(3-benzoylphenyl)propanoate
CID 86567159
[(E)-[(1S,4S,6S,7R,8R,10S,12R)-1-methyl-7-(methylsulfanylmethoxy)-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] benzoate
CID 170123347
[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate
CID 139574361
(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 137472802
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-1-methyl-7-propan-2-yl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 101239577
4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid
CID 162736993
(1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
CID 121297653
CID 159163872
CID 159163872
[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate
CID 170238232

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate?
The IUPAC name of [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate (CID 143103151) is [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate is CSCO[C@@H]1C(C(C)C)[C@@H](O)[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1c2c(C(=O)c4ccccc4)oc(OC(=O)c4ccccc4)c2CC[C@@]13C.
What is the InChIKey of [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate?
The InChIKey is WKBODNQMYJIAMH-VVDFNIKCSA-N. The full InChI is InChI=1S/C36H38O8S/c1-19(2)25-28(38)31-36(44-31)34(3)16-15-22-26(23(34)17-24-35(36,43-24)30(25)40-18-45-4)29(27(37)20-11-7-5-8-12-20)41-33(22)42-32(39)21-13-9-6-10-14-21/h5-14,19,23-25,28,30-31,38H,15-18H2,1-4H3/t23-,24-,25?,28+,30+,31-,34-,35+,36+/m0/s1.
What are the key properties of [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate?
[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate has a molecular weight of 630.76 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate is sourced from PubChem (CID 143103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).