(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol

C19H28ClNO2 — CID 69493837

IUPAC(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol
SMILESC[C@]12CC[C@@]3(Cl)[C@@H](C=CC4CC(O)(O)C=C[C@@]43C)[C@@H]1CC[C@@H]2N
InChIInChI=1S/C19H28ClNO2/c1-16-7-10-19(20)14(13(16)5-6-15(16)21)4-3-12-11-18(22,23)9-8-17(12,19)2/h3-4,8-9,12-15,22-23H,5-7,10-11,21H2,1-2H3/t12?,13-,14-,15-,16-,17-,19+/m0/s1
InChIKeyBAHBQOWZLOELCG-HDNIKMQMSA-N
MW337.89 g/mol
LogP2.95
Rot. Bonds

About (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol

(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol (PubChem CID 69493837) has the molecular formula C19H28ClNO2 and a molecular weight of 337.89 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol
PubChem CID69493837
Molecular FormulaC19H28ClNO2
Molecular Weight337.89 g/mol
Exact Mass337.18
IUPAC Name(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol
SMILESC[C@]12CC[C@@]3(Cl)[C@@H](C=CC4CC(O)(O)C=C[C@@]43C)[C@@H]1CC[C@@H]2N
InChIInChI=1S/C19H28ClNO2/c1-16-7-10-19(20)14(13(16)5-6-15(16)21)4-3-12-11-18(22,23)9-8-17(12,19)2/h3-4,8-9,12-15,22-23H,5-7,10-11,21H2,1-2H3/t12?,13-,14-,15-,16-,17-,19+/m0/s1
InChIKeyBAHBQOWZLOELCG-HDNIKMQMSA-N
XLogP2.95
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol 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

(8S,9R,10R,13S,14S)-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-2,3,3-triol
CID 69457535
(3R,5S,8R,9S,10S,13S,14S,17S)-17-amino-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134175181
(3S,8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708618
(8R,9S,10S,13S,14S)-17-amino-9-chloro-16-fluoro-10,13-dimethyl-3,4,5,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,7-diol
CID 66708690
(4S)-1,4-dimethylcyclohex-2-en-1-ol
CID 89083200
(5R,8S,9R,10S,13S,14S,16R,17R)-17-amino-9-fluoro-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol
CID 66709279
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-amine
CID 57267897
(3S,8S,9R,10S,13S,14S,17S)-17-amino-9-fluoro-13-methyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67024668
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552
(5R,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 21879
(5R,8R,9S,10R,13R,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
CID 69397998
(10R,13S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 17369985

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol?
The IUPAC name of (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol (CID 69493837) is (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol.
What is the SMILES notation for (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol?
The canonical SMILES for (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol is C[C@]12CC[C@@]3(Cl)[C@@H](C=CC4CC(O)(O)C=C[C@@]43C)[C@@H]1CC[C@@H]2N.
What is the InChIKey of (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol?
The InChIKey is BAHBQOWZLOELCG-HDNIKMQMSA-N. The full InChI is InChI=1S/C19H28ClNO2/c1-16-7-10-19(20)14(13(16)5-6-15(16)21)4-3-12-11-18(22,23)9-8-17(12,19)2/h3-4,8-9,12-15,22-23H,5-7,10-11,21H2,1-2H3/t12?,13-,14-,15-,16-,17-,19+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol?
(8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol has a molecular weight of 337.89 g/mol, XLogP of 2.95, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17S)-17-amino-9-chloro-10,13-dimethyl-5,8,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthrene-3,3-diol is sourced from PubChem (CID 69493837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).