(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol

C21H34N2O — CID 66708297

IUPAC(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1C=C2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3[C@H]12
InChIInChI=1S/C21H34N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,12,14-19,22-24H,5-6,8,10-11H2,1-4H3/t14?,15-,16+,17?,18?,19-,20-,21-/m0/s1
InChIKeySEMJJNJNYXICMH-GDEOLATOSA-N
MW330.52 g/mol
LogP2.87
Rot. Bonds2

About (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol

(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 66708297) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID66708297
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCNC1C=C2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3[C@H]12
InChIInChI=1S/C21H34N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,12,14-19,22-24H,5-6,8,10-11H2,1-4H3/t14?,15-,16+,17?,18?,19-,20-,21-/m0/s1
InChIKeySEMJJNJNYXICMH-GDEOLATOSA-N
XLogP2.87
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol 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

(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785
(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 67024835
(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 67055687
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708912
(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-7,17-bis(methylamino)-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708948
(9R,10R,13S,14S)-10,13-dimethyl-17-(methylamino)-7-methylimino-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 91024002
(3R,7R,8R,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708816
(8R,9R,10S,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91300896
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-17-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 68997048
[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 157085390
(3S,10R,13S,17R)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11551008
(8R,9S,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 90954980

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 66708297) is (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol is CNC1C=C2CC(O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)C(NC)CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SEMJJNJNYXICMH-GDEOLATOSA-N. The full InChI is InChI=1S/C21H34N2O/c1-20-9-7-14(24)11-13(20)12-17(22-3)19-15-5-6-18(23-4)21(15,2)10-8-16(19)20/h7,9,12,14-19,22-24H,5-6,8,10-11H2,1-4H3/t14?,15-,16+,17?,18?,19-,20-,21-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol?
(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 330.52 g/mol, XLogP of 2.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 66708297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).