methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate

C31H42O5S — CID 134982791

IUPACmethyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
SMILESCOC(=O)CC[C@@H](C1=CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H42O5S/c1-29-16-15-24-22(18-27(35-3)31-19-20(31)14-17-30(24,31)2)23(29)10-11-25(29)26(12-13-28(32)36-4)37(33,34)21-8-6-5-7-9-21/h5-9,11,20,22-24,26-27H,10,12-19H2,1-4H3/t20-,22+,23+,24+,26+,27-,29+,30-,31+/m1/s1
InChIKeyUQOSOBMPLRCBOR-NFUZSFLNSA-N
MW526.74 g/mol
LogP5.99
Rot. Bonds7

About methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate

methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate (PubChem CID 134982791) has the molecular formula C31H42O5S and a molecular weight of 526.74 g/mol. Its IUPAC name is methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
PubChem CID134982791
Molecular FormulaC31H42O5S
Molecular Weight526.74 g/mol
Exact Mass526.28
IUPAC Namemethyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate
SMILESCOC(=O)CC[C@@H](C1=CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H42O5S/c1-29-16-15-24-22(18-27(35-3)31-19-20(31)14-17-30(24,31)2)23(29)10-11-25(29)26(12-13-28(32)36-4)37(33,34)21-8-6-5-7-9-21/h5-9,11,20,22-24,26-27H,10,12-19H2,1-4H3/t20-,22+,23+,24+,26+,27-,29+,30-,31+/m1/s1
InChIKeyUQOSOBMPLRCBOR-NFUZSFLNSA-N
XLogP5.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(benzenesulfonyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 44480218
(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-6-(difluoro(phenylsulfonyl)methyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl pivalate
CID 163297739
(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxohexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 6,6-difluoro-6-(phenylsulfonyl)hexanoate
CID 163297748
2-(4-fluorophenyl)sulfonyl-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 21310315
2-(4-fluorophenyl)sulfonyl-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69905704
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-fluorophenyl)sulfonylheptan-2-one
CID 148660055
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 2-(3-fluorophenyl)sulfonylacetate
CID 148710504
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluoro-4-methylphenyl)sulfonylheptan-2-one
CID 149097424
(6R)-6-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]sulfonylheptan-2-one
CID 157132210
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] 2-(4-fluorophenyl)sulfonylacetate
CID 157257341
(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(2-fluorophenyl)sulfonylheptan-2-one
CID 157622313
(6R)-6-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(3-fluorophenyl)sulfonylheptan-2-one
CID 158876076

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate?
The IUPAC name of methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate (CID 134982791) is methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate.
What is the SMILES notation for methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate?
The canonical SMILES for methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate is COC(=O)CC[C@@H](C1=CC[C@H]2[C@@H]3C[C@@H](OC)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate?
The InChIKey is UQOSOBMPLRCBOR-NFUZSFLNSA-N. The full InChI is InChI=1S/C31H42O5S/c1-29-16-15-24-22(18-27(35-3)31-19-20(31)14-17-30(24,31)2)23(29)10-11-25(29)26(12-13-28(32)36-4)37(33,34)21-8-6-5-7-9-21/h5-9,11,20,22-24,26-27H,10,12-19H2,1-4H3/t20-,22+,23+,24+,26+,27-,29+,30-,31+/m1/s1.
What are the key properties of methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate?
methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate has a molecular weight of 526.74 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(benzenesulfonyl)-4-[(1S,2R,5R,7R,8R,10R,11S,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadec-13-enyl]butanoate is sourced from PubChem (CID 134982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).