(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C29H31F3N2O4S — CID 58362830

IUPAC(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C29H31F3N2O4S/c1-26-9-7-17(35)11-15(26)3-5-18-19-8-10-28(38,27(19,2)13-22(36)24(18)26)23(37)14-39-25-33-20-6-4-16(29(30,31)32)12-21(20)34-25/h4,6-7,9,11-12,18-19,22,24,36,38H,3,5,8,10,13-14H2,1-2H3,(H,33,34)/t18?,19?,22?,24?,26?,27?,28-/m0/s1
InChIKeyCTXFPUWZLQUCQO-YEQNLUEZSA-N
MW560.64 g/mol
LogP5.25
Rot. Bonds4

About (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58362830) has the molecular formula C29H31F3N2O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58362830
Molecular FormulaC29H31F3N2O4S
Molecular Weight560.64 g/mol
Exact Mass560.20
IUPAC Name(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C29H31F3N2O4S/c1-26-9-7-17(35)11-15(26)3-5-18-19-8-10-28(38,27(19,2)13-22(36)24(18)26)23(37)14-39-25-33-20-6-4-16(29(30,31)32)12-21(20)34-25/h4,6-7,9,11-12,18-19,22,24,36,38H,3,5,8,10,13-14H2,1-2H3,(H,33,34)/t18?,19?,22?,24?,26?,27?,28-/m0/s1
InChIKeyCTXFPUWZLQUCQO-YEQNLUEZSA-N
XLogP5.25
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58362830) is (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)CSc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is CTXFPUWZLQUCQO-YEQNLUEZSA-N. The full InChI is InChI=1S/C29H31F3N2O4S/c1-26-9-7-17(35)11-15(26)3-5-18-19-8-10-28(38,27(19,2)13-22(36)24(18)26)23(37)14-39-25-33-20-6-4-16(29(30,31)32)12-21(20)34-25/h4,6-7,9,11-12,18-19,22,24,36,38H,3,5,8,10,13-14H2,1-2H3,(H,33,34)/t18?,19?,22?,24?,26?,27?,28-/m0/s1.
What are the key properties of (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 560.64 g/mol, XLogP of 5.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).