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

C34H51FO4S — CID 70627238

IUPAC(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(O)C(C)(C)F)[C@@]5(C)CC[C@@H]4[C@]32C)cc1
InChIInChI=1S/C34H51FO4S/c1-21-7-11-25(12-8-21)40(38,39)31-20-24(36)19-23-10-13-26-28-15-14-27(22(2)9-16-30(37)32(3,4)35)33(28,5)18-17-29(26)34(23,31)6/h7-8,10-12,22,24,26-31,36-37H,9,13-20H2,1-6H3/t22-,24-,26+,27-,28+,29+,30?,31+,33-,34+/m1/s1
InChIKeyLEIKJBSEFBXJSJ-RNECNSEHSA-N
MW574.84 g/mol
LogP7.21
Rot. Bonds7

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

(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70627238) has the molecular formula C34H51FO4S and a molecular weight of 574.84 g/mol. Its IUPAC name is (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID70627238
Molecular FormulaC34H51FO4S
Molecular Weight574.84 g/mol
Exact Mass574.35
IUPAC Name(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(S(=O)(=O)[C@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(O)C(C)(C)F)[C@@]5(C)CC[C@@H]4[C@]32C)cc1
InChIInChI=1S/C34H51FO4S/c1-21-7-11-25(12-8-21)40(38,39)31-20-24(36)19-23-10-13-26-28-15-14-27(22(2)9-16-30(37)32(3,4)35)33(28,5)18-17-29(26)34(23,31)6/h7-8,10-12,22,24,26-31,36-37H,9,13-20H2,1-6H3/t22-,24-,26+,27-,28+,29+,30?,31+,33-,34+/m1/s1
InChIKeyLEIKJBSEFBXJSJ-RNECNSEHSA-N
XLogP7.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 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)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 70627238) is (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(S(=O)(=O)[C@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(O)C(C)(C)F)[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)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LEIKJBSEFBXJSJ-RNECNSEHSA-N. The full InChI is InChI=1S/C34H51FO4S/c1-21-7-11-25(12-8-21)40(38,39)31-20-24(36)19-23-10-13-26-28-15-14-27(22(2)9-16-30(37)32(3,4)35)33(28,5)18-17-29(26)34(23,31)6/h7-8,10-12,22,24,26-31,36-37H,9,13-20H2,1-6H3/t22-,24-,26+,27-,28+,29+,30?,31+,33-,34+/m1/s1.
What are the key properties of (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 574.84 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1-(4-methylphenyl)sulfonyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70627238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).