(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

C32H53N3O — CID 73353604

IUPAC(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H53N3O/c1-21(2)7-6-8-22(3)26-9-10-27-30-28(12-15-32(26,27)5)31(4)14-11-24(17-23(31)18-29(30)36)34-16-13-25-19-33-20-35-25/h19-24,26-28,30,34H,6-18H2,1-5H3,(H,33,35)/t22-,23-,24-,26-,27+,28+,30+,31+,32-/m1/s1
InChIKeyZTRCRXQDSZIGDN-AUMTZHPDSA-N
MW495.80 g/mol
LogP7.21
Rot. Bonds9

About (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one

(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (PubChem CID 73353604) has the molecular formula C32H53N3O and a molecular weight of 495.80 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
PubChem CID73353604
Molecular FormulaC32H53N3O
Molecular Weight495.80 g/mol
Exact Mass495.42
IUPAC Name(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H53N3O/c1-21(2)7-6-8-22(3)26-9-10-27-30-28(12-15-32(26,27)5)31(4)14-11-24(17-23(31)18-29(30)36)34-16-13-25-19-33-20-35-25/h19-24,26-28,30,34H,6-18H2,1-5H3,(H,33,35)/t22-,23-,24-,26-,27+,28+,30+,31+,32-/m1/s1
InChIKeyZTRCRXQDSZIGDN-AUMTZHPDSA-N
XLogP7.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one with MolForge

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Related Compounds

(8R,9S,10S,13R,14S,17R)-N-[2-(1H-imidazol-5-yl)ethyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 175470512
3-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 3552843
(5R,8R,9S,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 125031863
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 3621406
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexanoate
CID 170166272
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-methyl-2-(propanoylamino)butanoate
CID 174201053
N-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-N-[(3S,6R,8S,9S,10R,13R,14S,17R)-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanamide
CID 175460777
ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
CID 170167020
(8S,9S,10R,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 66678290
(3S,5R,7R,10S,13R)-3-(4-aminobutylamino)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 134255518
[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-phenyl-2-(propanoylamino)propanoate
CID 174203383
4-[(10S,13R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154790155

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one (CID 73353604) is (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one.
What is the SMILES notation for (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The canonical SMILES for (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCCc5cnc[nH]5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
The InChIKey is ZTRCRXQDSZIGDN-AUMTZHPDSA-N. The full InChI is InChI=1S/C32H53N3O/c1-21(2)7-6-8-22(3)26-9-10-27-30-28(12-15-32(26,27)5)31(4)14-11-24(17-23(31)18-29(30)36)34-16-13-25-19-33-20-35-25/h19-24,26-28,30,34H,6-18H2,1-5H3,(H,33,35)/t22-,23-,24-,26-,27+,28+,30+,31+,32-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one?
(3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one has a molecular weight of 495.80 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13R,14S,17R)-3-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one is sourced from PubChem (CID 73353604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).