(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C29H36O4 — CID 90287714

IUPAC(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)[C@@H](CCCCOCc4ccccc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C29H36O4/c1-29-15-14-22-21-11-10-20(30)17-24(21)28(32)23(27(22)25(29)12-13-26(29)31)9-5-6-16-33-18-19-7-3-2-4-8-19/h2-4,7-8,10-11,17,22-23,25-27,30-31H,5-6,9,12-16,18H2,1H3/t22-,23+,25+,26+,27+,29+/m1/s1
InChIKeyXFTRJXNXTAZZFW-WGRPDLKCSA-N
MW448.60 g/mol
LogP5.86
Rot. Bonds7

About (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 90287714) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID90287714
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)[C@@H](CCCCOCc4ccccc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C29H36O4/c1-29-15-14-22-21-11-10-20(30)17-24(21)28(32)23(27(22)25(29)12-13-26(29)31)9-5-6-16-33-18-19-7-3-2-4-8-19/h2-4,7-8,10-11,17,22-23,25-27,30-31H,5-6,9,12-16,18H2,1H3/t22-,23+,25+,26+,27+,29+/m1/s1
InChIKeyXFTRJXNXTAZZFW-WGRPDLKCSA-N
XLogP5.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-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

3,17-dihydroxy-7-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 123562789
(7R,8R,9S,13S,14S,17S)-13-methyl-7-[4-[2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethoxy]butyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 146358380
(17S)-3,17-dihydroxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 159579931
[(7S,8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7-(9-methylsulfonyloxynonyl)-6-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-17-yl] acetate
CID 172866354
(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 10644630
2-[2-[2-[4-[(7R,8R,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]butoxy]ethoxy]ethoxy]acetic acid
CID 138612080
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
2-[(E)-(3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene)amino]oxyacetic acid
CID 21252142
4-[(E)-[(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]amino]oxybutane-1-sulfonic acid
CID 15497808
(7R,8R,9S,13S,14S,17S)-13-methyl-7-undec-10-enyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 14280045

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 90287714) is (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)[C@@H](CCCCOCc4ccccc4)[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is XFTRJXNXTAZZFW-WGRPDLKCSA-N. The full InChI is InChI=1S/C29H36O4/c1-29-15-14-22-21-11-10-20(30)17-24(21)28(32)23(27(22)25(29)12-13-26(29)31)9-5-6-16-33-18-19-7-3-2-4-8-19/h2-4,7-8,10-11,17,22-23,25-27,30-31H,5-6,9,12-16,18H2,1H3/t22-,23+,25+,26+,27+,29+/m1/s1.
What are the key properties of (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 448.60 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7-(4-phenylmethoxybutyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 90287714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).