(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C22H28N2O — CID 10854385

IUPAC(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
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/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17-,18-,19-,21-,22-/m0/s1
InChIKeyJBDFGDJIQMKOLL-PAPPXSOASA-N
MW336.48 g/mol
LogP4.87
Rot. Bonds1

About (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10854385) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID10854385
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
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/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17-,18-,19-,21-,22-/m0/s1
InChIKeyJBDFGDJIQMKOLL-PAPPXSOASA-N
XLogP4.87
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46227926
16beta-(1H-Imidazol-1-yl)androst-4-ene-3,17-dione
CID 16004744
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-3a-(imidazole-1-carbonyl)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysene-10-carbonitrile
CID 16721061
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-(2-methylimidazole-1-carbonyl)-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
CID 46906223
(10R,13S)-17-Imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15-dodecahydro-cyclopenta[a]phenanthren-3-one
CID 9797875
(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 16051602
(8R,9S,10R,13S,14S,16S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 101579737
(8R,9S,10R,13S,14S)-16-imidazol-1-yl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 127050950
(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bS)-4,4,6a,6b,11,12,14b-heptamethyl-8a-(2-methylimidazole-1-carbonyl)-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-3,14-dione
CID 71454702
(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
CID 71460142
(4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydropicene-2-carbonitrile
CID 145993804
3beta-acetoxy-17-(1H-imidazol-1-yl)-16-formylandrosta-5,16-diene
CID 10740227

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 10854385) is (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JBDFGDJIQMKOLL-PAPPXSOASA-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/h6,11-14,17-19H,3-5,7-10H2,1-2H3/t17-,18-,19-,21-,22-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 336.48 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-17-imidazol-1-yl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10854385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).