(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H34O2 — CID 169292446

IUPAC(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CC5CC5)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C22H34O2/c1-21-10-8-17-16-9-11-22(24,12-14-2-3-14)13-15(16)4-5-18(17)19(21)6-7-20(21)23/h14-19,24H,2-13H2,1H3/t15-,16+,17-,18-,19+,21+,22+/m1/s1
InChIKeyOCWYGCABWBBTCS-JBCKWKTNSA-N
MW330.51 g/mol
LogP4.74
Rot. Bonds2

About (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 169292446) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID169292446
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CC5CC5)CC[C@@H]43)[C@@H]1CCC2=O
InChIInChI=1S/C22H34O2/c1-21-10-8-17-16-9-11-22(24,12-14-2-3-14)13-15(16)4-5-18(17)19(21)6-7-20(21)23/h14-19,24H,2-13H2,1H3/t15-,16+,17-,18-,19+,21+,22+/m1/s1
InChIKeyOCWYGCABWBBTCS-JBCKWKTNSA-N
XLogP4.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[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

(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 169292485
(3R,5R,8R,9R,10S,13S,14S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 146659372
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
3-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 142612967
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 145130066
3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 77460337
(3R,5S,9R,14S)-3-(dimethylamino)-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70845515
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
(1R,2S,8R,11R,12S,16S)-16-methyltetracyclo[9.7.0.02,8.012,16]octadecane-6,15-dione
CID 166042235
(8R,9R,10S,13S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione;molecular hydrogen
CID 145130065
(2R,4aS,4bR,6aS,10aS,10bR,12aR)-7-ethylidene-2,6a-dimethyl-3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-ol;(4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-tetradecahydro-2H-chrysen-1-one
CID 159673476
ethane;13-methyl-3-methylidene-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 155752586

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 169292446) is (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@](O)(CC5CC5)CC[C@@H]43)[C@@H]1CCC2=O.
What is the InChIKey of (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OCWYGCABWBBTCS-JBCKWKTNSA-N. The full InChI is InChI=1S/C22H34O2/c1-21-10-8-17-16-9-11-22(24,12-14-2-3-14)13-15(16)4-5-18(17)19(21)6-7-20(21)23/h14-19,24H,2-13H2,1H3/t15-,16+,17-,18-,19+,21+,22+/m1/s1.
What are the key properties of (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 330.51 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9R,10S,13S,14S)-3-(cyclopropylmethyl)-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 169292446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).