(3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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

C33H55N3O — CID 73352145

IUPAC(3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H55N3O/c1-23(2)8-6-9-24(3)27-10-11-28-31-29(13-15-33(27,28)5)32(4)14-12-26(20-25(32)21-30(31)37)35-16-7-18-36-19-17-34-22-36/h17,19,22-29,31,35H,6-16,18,20-21H2,1-5H3/t24-,25-,26-,27-,28+,29+,31+,32+,33-/m1/s1
InChIKeyYQGTUXQZXKSQEQ-FMXUJUTNSA-N
MW509.82 g/mol
LogP7.53
Rot. Bonds10

About (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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 73352145) has the molecular formula C33H55N3O and a molecular weight of 509.82 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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 CID73352145
Molecular FormulaC33H55N3O
Molecular Weight509.82 g/mol
Exact Mass509.43
IUPAC Name(3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H55N3O/c1-23(2)8-6-9-24(3)27-10-11-28-31-29(13-15-33(27,28)5)32(4)14-12-26(20-25(32)21-30(31)37)35-16-7-18-36-19-17-34-22-36/h17,19,22-29,31,35H,6-16,18,20-21H2,1-5H3/t24-,25-,26-,27-,28+,29+,31+,32+,33-/m1/s1
InChIKeyYQGTUXQZXKSQEQ-FMXUJUTNSA-N
XLogP7.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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

(3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-imidazol-1-ylethylamino)-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 73349075
(3R,5R,7R,8R,9S,10S,13R,14S,17R)-3-N,7-N-bis(3-imidazol-1-ylpropyl)-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]phenanthrene-3,7-diamine
CID 73355105
2-(4-fluoroimidazol-1-yl)-1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065193
2-Imidazol-1-yl-1-[13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 145561980
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-1-imidazol-1-ylpentan-1-one
CID 22639907
1-(Imidazole-1-carbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 57679128
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-1-(2-imidazol-1-ylpropyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619315
(1R,3aS,3bS,9aR,9bS,11aR)-1-(2-imidazol-1-ylpropyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67619318
(4S,5R,8R,9S,10R,13S,14S)-4-imidazol-1-yl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102286605
(3S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-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-amine
CID 121392362
(3S,8S,10S,13R,17R)-N-(3-imidazol-1-ylpropyl)-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-3-amine
CID 122536039
1-(7-Ethyl-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl)-2-imidazol-1-ylethanone
CID 138566954

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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 73352145) is (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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](NCCCn5ccnc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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 YQGTUXQZXKSQEQ-FMXUJUTNSA-N. The full InChI is InChI=1S/C33H55N3O/c1-23(2)8-6-9-24(3)27-10-11-28-31-29(13-15-33(27,28)5)32(4)14-12-26(20-25(32)21-30(31)37)35-16-7-18-36-19-17-34-22-36/h17,19,22-29,31,35H,6-16,18,20-21H2,1-5H3/t24-,25-,26-,27-,28+,29+,31+,32+,33-/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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-(3-imidazol-1-ylpropylamino)-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 509.82 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13R,14S,17R)-3-(3-imidazol-1-ylpropylamino)-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 73352145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).