(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol

C19H29NO — CID 66708228

IUPAC(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=C[C@H](N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-7,9,12-17,21H,3-4,8,10-11,20H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1
InChIKeyMSKKVHVNVSOXMM-VXZRPZIYSA-N
MW287.45 g/mol
LogP3.27
Rot. Bonds

About (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol

(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol (PubChem CID 66708228) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
PubChem CID66708228
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=C[C@H](N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]12
InChIInChI=1S/C19H29NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-7,9,12-17,21H,3-4,8,10-11,20H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1
InChIKeyMSKKVHVNVSOXMM-VXZRPZIYSA-N
XLogP3.27
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-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)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708542
(8R,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91161957
(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
[(5R,8R,9S,10R,13S,14R,17R)-17-amino-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-16-yl] acetate
CID 69494007
methyl (3R,5S,8R,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124910558
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 66708853
(3R,5S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708901
(3R,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708181
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
1-[(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone;sulfuric acid
CID 146192930
ethyl [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 11279938

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
The IUPAC name of (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol (CID 66708228) is (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol is C[C@]12C=C[C@H](N)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)C=C[C@@H]12.
What is the InChIKey of (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
The InChIKey is MSKKVHVNVSOXMM-VXZRPZIYSA-N. The full InChI is InChI=1S/C19H29NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h5-7,9,12-17,21H,3-4,8,10-11,20H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol?
(3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 287.45 g/mol, XLogP of 3.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10R,13S,14S,17S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 66708228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).