17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol

C22H28N2O — CID 77405377

IUPAC17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC3C(CC=C4CC(O)CCC43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,5-6,11-12,14,16-17,19,25H,4,7-10,13H2,1-2H3
InChIKeyMIUFMUAGEMXMTN-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.58
Rot. Bonds1

About 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol

17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 77405377) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID77405377
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC3C(CC=C4CC(O)CCC43C)C1=CC=C2n1ccnc1
InChIInChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,5-6,11-12,14,16-17,19,25H,4,7-10,13H2,1-2H3
InChIKeyMIUFMUAGEMXMTN-UHFFFAOYSA-N
XLogP4.58
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,8R,9S,10R,13S)-3-azido-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]imidazole
CID 123258720
(3S,7R,8R,9S,10R,13S,14S)-17-imidazol-1-yl-7,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67226065
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2,4-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15462429
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)imidazole
CID 77405674
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425924
actinium;17-ethyl-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,7,8,9,11,12,16-decahydrocyclopenta[a]phenanthrene-3,12-diol
CID 18729279
(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,9S,10R,13R,14S,17S)-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867964
(1R,2R,7S,10S,11R)-14-hydroxy-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-6-one
CID 141110169
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-pyrrolidin-1-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 67024815
8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 21028950
1-[(3S,8R,9S,10R,17S)-3-hydroxy-10-methyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 15666881

Frequently Asked Questions

What is the IUPAC name of 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 77405377) is 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC3C(CC=C4CC(O)CCC43C)C1=CC=C2n1ccnc1.
What is the InChIKey of 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is MIUFMUAGEMXMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-21-9-7-16(25)13-15(21)3-4-17-18-5-6-20(24-12-11-23-14-24)22(18,2)10-8-19(17)21/h3,5-6,11-12,14,16-17,19,25H,4,7-10,13H2,1-2H3.
What are the key properties of 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 336.48 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-imidazol-1-yl-10,13-dimethyl-2,3,4,7,8,9,11,12-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 77405377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).