[(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

C31H36O8S — CID 88763473

IUPAC[(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
SMILESCCC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]2C3=C(C(O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3
InChIInChI=1S/C31H36O8S/c1-5-27(35)39-31(26(34)18-38-40(36,37)22-9-6-19(2)7-10-22)15-13-24-23-11-8-20-16-21(32)12-14-29(20,3)28(23)25(33)17-30(24,31)4/h6-7,9-10,12,14,16,24-25,33H,5,8,11,13,15,17-18H2,1-4H3/t24-,25?,29-,30-,31-/m0/s1
InChIKeyPYUDBDSWDLKXMC-KKTCTFKQSA-N
MW568.69 g/mol
LogP4.30
Rot. Bonds7

About [(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

[(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 (PubChem CID 88763473) has the molecular formula C31H36O8S and a molecular weight of 568.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88763473
Molecular FormulaC31H36O8S
Molecular Weight568.69 g/mol
Exact Mass568.21
IUPAC Name[(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
SMILESCCC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]2C3=C(C(O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3
InChIInChI=1S/C31H36O8S/c1-5-27(35)39-31(26(34)18-38-40(36,37)22-9-6-19(2)7-10-22)15-13-24-23-11-8-20-16-21(32)12-14-29(20,3)28(23)25(33)17-30(24,31)4/h6-7,9-10,12,14,16,24-25,33H,5,8,11,13,15,17-18H2,1-4H3/t24-,25?,29-,30-,31-/m0/s1
InChIKeyPYUDBDSWDLKXMC-KKTCTFKQSA-N
XLogP4.30
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.30
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)-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 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] 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
[(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
[(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
[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
(8S,9S,10R,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 69053799
[(8S,9R,10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-9-chloro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70513981
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
[2-[(8S,9S,10R,11R,13S,14S,17S)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 57309595
[(8S,9R,10S,11S,13S,14S,17S)-9-chloro-17-(2-fluoroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 88714746

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@]1(C(=O)COS(=O)(=O)c2ccc(C)cc2)CC[C@H]2C3=C(C(O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1CC3.
What is the InChIKey of [(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?
The InChIKey is PYUDBDSWDLKXMC-KKTCTFKQSA-N. The full InChI is InChI=1S/C31H36O8S/c1-5-27(35)39-31(26(34)18-38-40(36,37)22-9-6-19(2)7-10-22)15-13-24-23-11-8-20-16-21(32)12-14-29(20,3)28(23)25(33)17-30(24,31)4/h6-7,9-10,12,14,16,24-25,33H,5,8,11,13,15,17-18H2,1-4H3/t24-,25?,29-,30-,31-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 568.69 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88763473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).