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

C28H32N2O5 — CID 58362733

IUPAC(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-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)COc1nc2ccccc2[nH]1
InChIInChI=1S/C28H32N2O5/c1-26-11-9-17(31)13-16(26)7-8-18-19-10-12-28(34,27(19,2)14-22(32)24(18)26)23(33)15-35-25-29-20-5-3-4-6-21(20)30-25/h3-6,9,11,13,18-19,22,24,32,34H,7-8,10,12,14-15H2,1-2H3,(H,29,30)/t18?,19?,22?,24?,26?,27?,28-/m0/s1
InChIKeyOKLJGVMEKJNNET-YEQNLUEZSA-N
MW476.57 g/mol
LogP3.52
Rot. Bonds4

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

(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 58362733) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID58362733
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-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)COc1nc2ccccc2[nH]1
InChIInChI=1S/C28H32N2O5/c1-26-11-9-17(31)13-16(26)7-8-18-19-10-12-28(34,27(19,2)14-22(32)24(18)26)23(33)15-35-25-29-20-5-3-4-6-21(20)30-25/h3-6,9,11,13,18-19,22,24,32,34H,7-8,10,12,14-15H2,1-2H3,(H,29,30)/t18?,19?,22?,24?,26?,27?,28-/m0/s1
InChIKeyOKLJGVMEKJNNET-YEQNLUEZSA-N
XLogP3.52
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 58362733) is (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-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)COc1nc2ccccc2[nH]1.
What is the InChIKey of (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OKLJGVMEKJNNET-YEQNLUEZSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-26-11-9-17(31)13-16(26)7-8-18-19-10-12-28(34,27(19,2)14-22(32)24(18)26)23(33)15-35-25-29-20-5-3-4-6-21(20)30-25/h3-6,9,11,13,18-19,22,24,32,34H,7-8,10,12,14-15H2,1-2H3,(H,29,30)/t18?,19?,22?,24?,26?,27?,28-/m0/s1.
What are the key properties of (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 476.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-17-[2-(1H-benzimidazol-2-yloxy)acetyl]-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 58362733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).