(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C24H39NO — CID 70630904

IUPAC(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCCN[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H39NO/c1-4-5-6-15-25-22-10-9-20-19-8-7-17-16-18(26)11-13-23(17,2)21(19)12-14-24(20,22)3/h16,19-22,25H,4-15H2,1-3H3/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyTUZBLOIOXGHNDT-BTNSXGMBSA-N
MW357.58 g/mol
LogP5.67
Rot. Bonds5

About (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70630904) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70630904
Molecular FormulaC24H39NO
Molecular Weight357.58 g/mol
Exact Mass357.30
IUPAC Name(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCCN[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H39NO/c1-4-5-6-15-25-22-10-9-20-19-8-7-17-16-18(26)11-13-23(17,2)21(19)12-14-24(20,22)3/h16,19-22,25H,4-15H2,1-3H3/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKeyTUZBLOIOXGHNDT-BTNSXGMBSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] N-heptylcarbamate
CID 168849554
N-[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
CID 57122067
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-propyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56620274
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70630904) is (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCCCCN[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is TUZBLOIOXGHNDT-BTNSXGMBSA-N. The full InChI is InChI=1S/C24H39NO/c1-4-5-6-15-25-22-10-9-20-19-8-7-17-16-18(26)11-13-23(17,2)21(19)12-14-24(20,22)3/h16,19-22,25H,4-15H2,1-3H3/t19-,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 357.58 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(pentylamino)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70630904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).