(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H30N2O — CID 91016483

IUPAC(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3ncc[nH]3)=CCC12
InChIInChI=1S/C22H30N2O/c1-21-9-7-15(25)13-14(21)3-4-16-17-5-6-19(20-23-11-12-24-20)22(17,2)10-8-18(16)21/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3,(H,23,24)/t15-,16?,17?,18?,21-,22-/m0/s1
InChIKeySSLMEQBZDUXKMH-QHRGDQGKSA-N
MW338.50 g/mol
LogP4.73
Rot. Bonds1

About (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 91016483) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID91016483
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3ncc[nH]3)=CCC12
InChIInChI=1S/C22H30N2O/c1-21-9-7-15(25)13-14(21)3-4-16-17-5-6-19(20-23-11-12-24-20)22(17,2)10-8-18(16)21/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3,(H,23,24)/t15-,16?,17?,18?,21-,22-/m0/s1
InChIKeySSLMEQBZDUXKMH-QHRGDQGKSA-N
XLogP4.73
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57316346
(3S,10R,13S)-10,13-dimethyl-17-propan-2-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 54483340
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
17-(6-fluoro-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 77405402
(8R,9S,10R,13S,14S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91693295
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9S,10R,13S,14S)-17-(2-amino-1,3-thiazol-4-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;hydrobromide
CID 22878209
(3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140618
1-[(3R,8S,9R,10R,13S,14R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7092813

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 91016483) is (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@]2(C)C(c3ncc[nH]3)=CCC12.
What is the InChIKey of (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SSLMEQBZDUXKMH-QHRGDQGKSA-N. The full InChI is InChI=1S/C22H30N2O/c1-21-9-7-15(25)13-14(21)3-4-16-17-5-6-19(20-23-11-12-24-20)22(17,2)10-8-18(16)21/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3,(H,23,24)/t15-,16?,17?,18?,21-,22-/m0/s1.
What are the key properties of (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 338.50 g/mol, XLogP of 4.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 91016483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).