[(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

C34H42O8S — CID 88764152

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] hexanoate
SMILESCCCCCC(=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/C34H42O8S/c1-5-6-7-8-30(38)42-34(29(37)21-41-43(39,40)25-12-9-22(2)10-13-25)18-16-27-26-14-11-23-19-24(35)15-17-32(23,3)31(26)28(36)20-33(27,34)4/h9-10,12-13,15,17,19,27-28,36H,5-8,11,14,16,18,20-21H2,1-4H3/t27-,28?,32-,33-,34-/m0/s1
InChIKeyRDFRNTLDUDQEIE-WBSIORLFSA-N
MW610.77 g/mol
LogP5.47
Rot. Bonds10

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] hexanoate

[(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 (PubChem CID 88764152) has the molecular formula C34H42O8S and a molecular weight of 610.77 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] hexanoate.

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] hexanoate
PubChem CID88764152
Molecular FormulaC34H42O8S
Molecular Weight610.77 g/mol
Exact Mass610.26
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] hexanoate
SMILESCCCCCC(=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/C34H42O8S/c1-5-6-7-8-30(38)42-34(29(37)21-41-43(39,40)25-12-9-22(2)10-13-25)18-16-27-26-14-11-23-19-24(35)15-17-32(23,3)31(26)28(36)20-33(27,34)4/h9-10,12-13,15,17,19,27-28,36H,5-8,11,14,16,18,20-21H2,1-4H3/t27-,28?,32-,33-,34-/m0/s1
InChIKeyRDFRNTLDUDQEIE-WBSIORLFSA-N
XLogP5.47
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] hexanoate 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,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
[(10S,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-fluoro-10,13-dimethyl-3-oxo-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 70565040
[(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,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
[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,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
2-oxononyl 4-methylbenzenesulfonate
CID 10519206
[(9R,10S,11S,13S,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] butanoate
CID 140563310
[(8S,9R,10S,11S,13S,14S,17S)-17-(2-acetyloxyacetyl)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 163285717

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] hexanoate?
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] hexanoate (CID 88764152) 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] hexanoate.
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] hexanoate?
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] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is RDFRNTLDUDQEIE-WBSIORLFSA-N. The full InChI is InChI=1S/C34H42O8S/c1-5-6-7-8-30(38)42-34(29(37)21-41-43(39,40)25-12-9-22(2)10-13-25)18-16-27-26-14-11-23-19-24(35)15-17-32(23,3)31(26)28(36)20-33(27,34)4/h9-10,12-13,15,17,19,27-28,36H,5-8,11,14,16,18,20-21H2,1-4H3/t27-,28?,32-,33-,34-/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] hexanoate?
[(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 has a molecular weight of 610.77 g/mol, XLogP of 5.47, 10 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] hexanoate is sourced from PubChem (CID 88764152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).