[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate

C32H38O8S — CID 57103049

IUPAC[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]2(OC(=O)CC(C)O)CC[C@H]3C4=C(CC[C@@]32C)[C@@]2(C)C=CC(=O)C=C2CC4)cc1
InChIInChI=1S/C32H38O8S/c1-20-5-8-24(9-6-20)41(37,38)39-19-28(35)32(40-29(36)17-21(2)33)16-13-27-25-10-7-22-18-23(34)11-14-30(22,3)26(25)12-15-31(27,32)4/h5-6,8-9,11,14,18,21,27,33H,7,10,12-13,15-17,19H2,1-4H3/t21?,27-,30-,31-,32-/m0/s1
InChIKeyKMFNMERPXDEXKE-RBQSAYFNSA-N
MW582.72 g/mol
LogP4.69
Rot. Bonds8

About [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate

[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate (PubChem CID 57103049) has the molecular formula C32H38O8S and a molecular weight of 582.72 g/mol. Its IUPAC name is [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate.

Molecular Properties

Compound Name[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
PubChem CID57103049
Molecular FormulaC32H38O8S
Molecular Weight582.72 g/mol
Exact Mass582.23
IUPAC Name[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]2(OC(=O)CC(C)O)CC[C@H]3C4=C(CC[C@@]32C)[C@@]2(C)C=CC(=O)C=C2CC4)cc1
InChIInChI=1S/C32H38O8S/c1-20-5-8-24(9-6-20)41(37,38)39-19-28(35)32(40-29(36)17-21(2)33)16-13-27-25-10-7-22-18-23(34)11-14-30(22,3)26(25)12-15-31(27,32)4/h5-6,8-9,11,14,18,21,27,33H,7,10,12-13,15-17,19H2,1-4H3/t21?,27-,30-,31-,32-/m0/s1
InChIKeyKMFNMERPXDEXKE-RBQSAYFNSA-N
XLogP4.69
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate with MolForge

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Related Compounds

[(10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88763473
[(10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 88764152
[(10S,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 88763443
[(8S,9R,10S,11S,13S,14S,17R)-9-chloro-11-hydroxy-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88763768
[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3,11-dioxo-17-propoxycarbonyloxy-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22814072
[(10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3,11-dioxo-6,7,12,14,15,16-hexahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 57148822
[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
CID 56621570
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22798132
[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
CID 102165485
[2-[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-pentoxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate
CID 22813867
[2-[(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-(2-methylbutoxycarbonyloxy)-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methanesulfonate
CID 88780008
[2-[(8S,9S,10R,13S,14S,17R)-17-methoxycarbonyloxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-chlorobenzenesulfonate
CID 88777729

Frequently Asked Questions

What is the IUPAC name of [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
The IUPAC name of [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate (CID 57103049) is [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate.
What is the SMILES notation for [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
The canonical SMILES for [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate is Cc1ccc(S(=O)(=O)OCC(=O)[C@@]2(OC(=O)CC(C)O)CC[C@H]3C4=C(CC[C@@]32C)[C@@]2(C)C=CC(=O)C=C2CC4)cc1.
What is the InChIKey of [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
The InChIKey is KMFNMERPXDEXKE-RBQSAYFNSA-N. The full InChI is InChI=1S/C32H38O8S/c1-20-5-8-24(9-6-20)41(37,38)39-19-28(35)32(40-29(36)17-21(2)33)16-13-27-25-10-7-22-18-23(34)11-14-30(22,3)26(25)12-15-31(27,32)4/h5-6,8-9,11,14,18,21,27,33H,7,10,12-13,15-17,19H2,1-4H3/t21?,27-,30-,31-,32-/m0/s1.
What are the key properties of [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate?
[(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate has a molecular weight of 582.72 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,13S,14S,17R)-10,13-dimethyl-17-[2-(4-methylphenyl)sulfonyloxyacetyl]-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate is sourced from PubChem (CID 57103049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).