(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine

C21H29NO — CID 46882566

IUPAC(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine
SMILESC/C=C1\CC[C@H]2[C@@H]3CCc4cc(N)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H29NO/c1-4-14-6-8-18-16-7-5-13-11-19(22)20(23-3)12-17(13)15(16)9-10-21(14,18)2/h4,11-12,15-16,18H,5-10,22H2,1-3H3/b14-4+/t15-,16+,18-,21+/m0/s1
InChIKeyVSNOHUREIAESJB-GRVMBTPOSA-N
MW311.47 g/mol
LogP5.08
Rot. Bonds1

About (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine

(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine (PubChem CID 46882566) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine
PubChem CID46882566
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine
SMILESC/C=C1\CC[C@H]2[C@@H]3CCc4cc(N)c(OC)cc4[C@H]3CC[C@]12C
InChIInChI=1S/C21H29NO/c1-4-14-6-8-18-16-7-5-13-11-19(22)20(23-3)12-17(13)15(16)9-10-21(14,18)2/h4,11-12,15-16,18H,5-10,22H2,1-3H3/b14-4+/t15-,16+,18-,21+/m0/s1
InChIKeyVSNOHUREIAESJB-GRVMBTPOSA-N
XLogP5.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine 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 (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine (CID 46882566) is (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine is C/C=C1\CC[C@H]2[C@@H]3CCc4cc(N)c(OC)cc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is VSNOHUREIAESJB-GRVMBTPOSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-14-6-8-18-16-7-5-13-11-19(22)20(23-3)12-17(13)15(16)9-10-21(14,18)2/h4,11-12,15-16,18H,5-10,22H2,1-3H3/b14-4+/t15-,16+,18-,21+/m0/s1.
What are the key properties of (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine?
(8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 311.47 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17E)-17-ethylidene-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 46882566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).