(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

C27H35NO4 — CID 58363235

IUPAC(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)NCc1ccccc1
InChIInChI=1S/C27H35NO4/c1-25-12-10-19(29)14-18(25)8-9-20-21-11-13-27(32,26(21,2)15-22(30)23(20)25)24(31)28-16-17-6-4-3-5-7-17/h3-7,14,20-23,30,32H,8-13,15-16H2,1-2H3,(H,28,31)/t20?,21?,22?,23?,25?,26?,27-/m0/s1
InChIKeyFSSOAUHEKDLIEW-MEEBUVQVSA-N
MW437.58 g/mol
LogP3.54
Rot. Bonds3

About (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 58363235) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID58363235
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)NCc1ccccc1
InChIInChI=1S/C27H35NO4/c1-25-12-10-19(29)14-18(25)8-9-20-21-11-13-27(32,26(21,2)15-22(30)23(20)25)24(31)28-16-17-6-4-3-5-7-17/h3-7,14,20-23,30,32H,8-13,15-16H2,1-2H3,(H,28,31)/t20?,21?,22?,23?,25?,26?,27-/m0/s1
InChIKeyFSSOAUHEKDLIEW-MEEBUVQVSA-N
XLogP3.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,11R,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 56635598
acetic acid;bis((8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one)
CID 68514284
4-[[[4-[2-[(8R,9S,10R,11S,13R,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-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 163078700
4-[[[4-[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-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 99569909
(8S,9S,10R,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46856319
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;λ2-plumbane
CID 173344582
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 66696733
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 66615675
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837

Frequently Asked Questions

What is the IUPAC name of (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (CID 58363235) is (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)NCc1ccccc1.
What is the InChIKey of (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is FSSOAUHEKDLIEW-MEEBUVQVSA-N. The full InChI is InChI=1S/C27H35NO4/c1-25-12-10-19(29)14-18(25)8-9-20-21-11-13-27(32,26(21,2)15-22(30)23(20)25)24(31)28-16-17-6-4-3-5-7-17/h3-7,14,20-23,30,32H,8-13,15-16H2,1-2H3,(H,28,31)/t20?,21?,22?,23?,25?,26?,27-/m0/s1.
What are the key properties of (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 437.58 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 58363235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).