[(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

C35H42O8S — CID 88763443

IUPAC[(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
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]2(OC(=O)C3CCCCC3)CC[C@H]3C4=C([C@@H](O)C[C@@]32C)[C@@]2(C)C=CC(=O)C=C2CC4)cc1
InChIInChI=1S/C35H42O8S/c1-22-9-12-26(13-10-22)44(40,41)42-21-30(38)35(43-32(39)23-7-5-4-6-8-23)18-16-28-27-14-11-24-19-25(36)15-17-33(24,2)31(27)29(37)20-34(28,35)3/h9-10,12-13,15,17,19,23,28-29,37H,4-8,11,14,16,18,20-21H2,1-3H3/t28-,29-,33-,34-,35-/m0/s1
InChIKeyXSQVCTHWPPKLEP-AVNMRTNVSA-N
MW622.78 g/mol
LogP5.47
Rot. Bonds7

About [(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

[(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 (PubChem CID 88763443) has the molecular formula C35H42O8S and a molecular weight of 622.78 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88763443
Molecular FormulaC35H42O8S
Molecular Weight622.78 g/mol
Exact Mass622.26
IUPAC Name[(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
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]2(OC(=O)C3CCCCC3)CC[C@H]3C4=C([C@@H](O)C[C@@]32C)[C@@]2(C)C=CC(=O)C=C2CC4)cc1
InChIInChI=1S/C35H42O8S/c1-22-9-12-26(13-10-22)44(40,41)42-21-30(38)35(43-32(39)23-7-5-4-6-8-23)18-16-28-27-14-11-24-19-25(36)15-17-33(24,2)31(27)29(37)20-34(28,35)3/h9-10,12-13,15,17,19,23,28-29,37H,4-8,11,14,16,18,20-21H2,1-3H3/t28-,29-,33-,34-,35-/m0/s1
InChIKeyXSQVCTHWPPKLEP-AVNMRTNVSA-N
XLogP5.47
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 55.47
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,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 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,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
[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
[(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
[(10R,11S,13S,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] cyclopropanecarboxylate
CID 56652047
(4-methylphenyl)sulfonyl cyclopentanecarboperoxoate
CID 142508498
[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
[2-[(8S,9R,10S,13S,14S,17R)-17-(cyclopropanecarbonyloxy)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclohexanecarboxylate
CID 69118822
[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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(S(=O)(=O)OCC(=O)[C@@]2(OC(=O)C3CCCCC3)CC[C@H]3C4=C([C@@H](O)C[C@@]32C)[C@@]2(C)C=CC(=O)C=C2CC4)cc1.
What is the InChIKey of [(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?
The InChIKey is XSQVCTHWPPKLEP-AVNMRTNVSA-N. The full InChI is InChI=1S/C35H42O8S/c1-22-9-12-26(13-10-22)44(40,41)42-21-30(38)35(43-32(39)23-7-5-4-6-8-23)18-16-28-27-14-11-24-19-25(36)15-17-33(24,2)31(27)29(37)20-34(28,35)3/h9-10,12-13,15,17,19,23,28-29,37H,4-8,11,14,16,18,20-21H2,1-3H3/t28-,29-,33-,34-,35-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 622.78 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88763443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).