(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

C19H29NO2 — CID 147565216

IUPAC(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CC[C@H](O)CC1=CC[C@]1(N)C2CC[C@]2(C)C(=O)CC[C@H]21
InChIInChI=1S/C19H29NO2/c1-17-8-6-13(21)11-12(17)5-10-19(20)14-3-4-16(22)18(14,2)9-7-15(17)19/h5,13-15,21H,3-4,6-11,20H2,1-2H3/t13-,14+,15?,17?,18-,19+/m0/s1
InChIKeyFTKVHDOFANBCCE-DRLBXOBISA-N
MW303.45 g/mol
LogP2.96
Rot. Bonds

About (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one

(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 147565216) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
PubChem CID147565216
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
SMILESCC12CC[C@H](O)CC1=CC[C@]1(N)C2CC[C@]2(C)C(=O)CC[C@H]21
InChIInChI=1S/C19H29NO2/c1-17-8-6-13(21)11-12(17)5-10-19(20)14-3-4-16(22)18(14,2)9-7-15(17)19/h5,13-15,21H,3-4,6-11,20H2,1-2H3/t13-,14+,15?,17?,18-,19+/m0/s1
InChIKeyFTKVHDOFANBCCE-DRLBXOBISA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-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

(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70090110
sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
(3R,7S,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11544015
(3R,7R,8R,9S,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 12011802
(3S,7R,10R)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 71216162
(3R,7R,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 125462948
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(3S,7R,8S,9S,10R,11R,13S,14S)-3,7,11-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23599708
(8R,9R,10R,13S,14S)-7-chloro-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56997684
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;triphenylstannane
CID 173369223
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877

Frequently Asked Questions

What is the IUPAC name of (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 147565216) is (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC12CC[C@H](O)CC1=CC[C@]1(N)C2CC[C@]2(C)C(=O)CC[C@H]21.
What is the InChIKey of (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
The InChIKey is FTKVHDOFANBCCE-DRLBXOBISA-N. The full InChI is InChI=1S/C19H29NO2/c1-17-8-6-13(21)11-12(17)5-10-19(20)14-3-4-16(22)18(14,2)9-7-15(17)19/h5,13-15,21H,3-4,6-11,20H2,1-2H3/t13-,14+,15?,17?,18-,19+/m0/s1.
What are the key properties of (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?
(3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 303.45 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,13S,14R)-8-amino-3-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 147565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).