(13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol

C17H18ClNO — CID 154963016

IUPAC(13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol
SMILESN[C@@]12CCc3c(cc(Cl)c4ccccc34)[C@@H]1C[C@H](O)C2
InChIInChI=1S/C17H18ClNO/c18-16-8-14-12(11-3-1-2-4-13(11)16)5-6-17(19)9-10(20)7-15(14)17/h1-4,8,10,15,20H,5-7,9,19H2/t10-,15-,17+/m0/s1
InChIKeyPPJMWFXEMRTKPR-GLZQIGESSA-N
MW287.79 g/mol
LogP3.38
Rot. Bonds

About (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol

(13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol (PubChem CID 154963016) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol.

Molecular Properties

Compound Name(13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol
PubChem CID154963016
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name(13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol
SMILESN[C@@]12CCc3c(cc(Cl)c4ccccc34)[C@@H]1C[C@H](O)C2
InChIInChI=1S/C17H18ClNO/c18-16-8-14-12(11-3-1-2-4-13(11)16)5-6-17(19)9-10(20)7-15(14)17/h1-4,8,10,15,20H,5-7,9,19H2/t10-,15-,17+/m0/s1
InChIKeyPPJMWFXEMRTKPR-GLZQIGESSA-N
XLogP3.38
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol?
The IUPAC name of (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol (CID 154963016) is (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol.
What is the SMILES notation for (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol?
The canonical SMILES for (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol is N[C@@]12CCc3c(cc(Cl)c4ccccc34)[C@@H]1C[C@H](O)C2.
What is the InChIKey of (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol?
The InChIKey is PPJMWFXEMRTKPR-GLZQIGESSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-16-8-14-12(11-3-1-2-4-13(11)16)5-6-17(19)9-10(20)7-15(14)17/h1-4,8,10,15,20H,5-7,9,19H2/t10-,15-,17+/m0/s1.
What are the key properties of (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol?
(13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol has a molecular weight of 287.79 g/mol, XLogP of 3.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,14S,16S)-13-amino-6-chloro-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 154963016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).