(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C29H33N3O3 — CID 24964564

IUPAC(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc(-c2cn(CC[C@@H]3CC(=O)[C@@]4(C)CC[C@@H]5c6ccc(O)cc6CC[C@H]5[C@H]34)nn2)cc1
InChIInChI=1S/C29H33N3O3/c1-29-13-11-24-23-10-6-21(33)15-19(23)5-9-25(24)28(29)20(16-27(29)34)12-14-32-17-26(30-31-32)18-3-7-22(35-2)8-4-18/h3-4,6-8,10,15,17,20,24-25,28,33H,5,9,11-14,16H2,1-2H3/t20-,24-,25-,28+,29-/m1/s1
InChIKeyMIXJSVIJNIXZKS-UPAYHNSLSA-N
MW471.60 g/mol
LogP5.40
Rot. Bonds5

About (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 24964564) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID24964564
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCOc1ccc(-c2cn(CC[C@@H]3CC(=O)[C@@]4(C)CC[C@@H]5c6ccc(O)cc6CC[C@H]5[C@H]34)nn2)cc1
InChIInChI=1S/C29H33N3O3/c1-29-13-11-24-23-10-6-21(33)15-19(23)5-9-25(24)28(29)20(16-27(29)34)12-14-32-17-26(30-31-32)18-3-7-22(35-2)8-4-18/h3-4,6-8,10,15,17,20,24-25,28,33H,5,9,11-14,16H2,1-2H3/t20-,24-,25-,28+,29-/m1/s1
InChIKeyMIXJSVIJNIXZKS-UPAYHNSLSA-N
XLogP5.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 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

(8R,9S,13S,14S,15R)-15-[2-[4-(3,5-difluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963844
3-hydroxy-13-methyl-15-[3-[4-(4-methylphenyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 69045149
(8R,9S,13S,14S,15R)-15-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24963846
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[2-[4-(3-methylbutyl)triazol-1-yl]ethyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964207
(8R,9S,13S,14S,15R)-15-[3-(4-cyclopropyltriazol-1-yl)propyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59742771
(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-15-[3-[4-(3-methylbutyl)triazol-1-yl]propyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 24964924
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
N-cyclohexyl-3-[(9S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylpropanamide
CID 143047614
3-[(13S,15R)-3-fluoro-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 137355377
N-[(4-hydroxyphenyl)methyl]-6-[(8R,9S,13S,14S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanamide
CID 11432089

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 24964564) is (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc(-c2cn(CC[C@@H]3CC(=O)[C@@]4(C)CC[C@@H]5c6ccc(O)cc6CC[C@H]5[C@H]34)nn2)cc1.
What is the InChIKey of (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is MIXJSVIJNIXZKS-UPAYHNSLSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-29-13-11-24-23-10-6-21(33)15-19(23)5-9-25(24)28(29)20(16-27(29)34)12-14-32-17-26(30-31-32)18-3-7-22(35-2)8-4-18/h3-4,6-8,10,15,17,20,24-25,28,33H,5,9,11-14,16H2,1-2H3/t20-,24-,25-,28+,29-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 471.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-3-hydroxy-15-[2-[4-(4-methoxyphenyl)triazol-1-yl]ethyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 24964564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).