[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate

C34H50F2O5S — CID 57070281

IUPAC[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]5(C)CC[C@@H]4[C@]32C)cc1
InChIInChI=1S/C34H50F2O5S/c1-21-7-10-25(11-8-21)42(39,40)41-30-20-24(37)19-23-9-12-26-28-14-13-27(22(2)15-18-34(35,36)31(3,4)38)32(28,5)17-16-29(26)33(23,30)6/h7-11,22,24,26-30,37-38H,12-20H2,1-6H3/t22-,24-,26+,27-,28+,29+,30+,32-,33+/m1/s1
InChIKeyUCIAMFRLSXFOSY-XQSMECHSSA-N
MW608.83 g/mol
LogP7.44
Rot. Bonds8

About [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate

[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate (PubChem CID 57070281) has the molecular formula C34H50F2O5S and a molecular weight of 608.83 g/mol. Its IUPAC name is [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate
PubChem CID57070281
Molecular FormulaC34H50F2O5S
Molecular Weight608.83 g/mol
Exact Mass608.33
IUPAC Name[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]5(C)CC[C@@H]4[C@]32C)cc1
InChIInChI=1S/C34H50F2O5S/c1-21-7-10-25(11-8-21)42(39,40)41-30-20-24(37)19-23-9-12-26-28-14-13-27(22(2)15-18-34(35,36)31(3,4)38)32(28,5)17-16-29(26)33(23,30)6/h7-11,22,24,26-30,37-38H,12-20H2,1-6H3/t22-,24-,26+,27-,28+,29+,30+,32-,33+/m1/s1
InChIKeyUCIAMFRLSXFOSY-XQSMECHSSA-N
XLogP7.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate (CID 57070281) is [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(F)(F)C(C)(C)O)[C@@]5(C)CC[C@@H]4[C@]32C)cc1.
What is the InChIKey of [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate?
The InChIKey is UCIAMFRLSXFOSY-XQSMECHSSA-N. The full InChI is InChI=1S/C34H50F2O5S/c1-21-7-10-25(11-8-21)42(39,40)41-30-20-24(37)19-23-9-12-26-28-14-13-27(22(2)15-18-34(35,36)31(3,4)38)32(28,5)17-16-29(26)33(23,30)6/h7-11,22,24,26-30,37-38H,12-20H2,1-6H3/t22-,24-,26+,27-,28+,29+,30+,32-,33+/m1/s1.
What are the key properties of [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate?
[(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate has a molecular weight of 608.83 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-difluoro-6-hydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57070281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).