(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine

C26H31NO2 — CID 166832905

IUPAC(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine
SMILESCOc1ccc2c(c1)CCC1=C3CC(OC)C[C@]3(N)CCC12Cc1ccccc1
InChIInChI=1S/C26H31NO2/c1-28-20-9-11-22-19(14-20)8-10-23-24-15-21(29-2)17-26(24,27)13-12-25(22,23)16-18-6-4-3-5-7-18/h3-7,9,11,14,21H,8,10,12-13,15-17,27H2,1-2H3/t21?,25?,26-/m1/s1
InChIKeyMRMWCKBVBZFREG-HFYIDVTOSA-N
MW389.54 g/mol
LogP4.72
Rot. Bonds4

About (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine

(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine (PubChem CID 166832905) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine.

Molecular Properties

Compound Name(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine
PubChem CID166832905
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine
SMILESCOc1ccc2c(c1)CCC1=C3CC(OC)C[C@]3(N)CCC12Cc1ccccc1
InChIInChI=1S/C26H31NO2/c1-28-20-9-11-22-19(14-20)8-10-23-24-15-21(29-2)17-26(24,27)13-12-25(22,23)16-18-6-4-3-5-7-18/h3-7,9,11,14,21H,8,10,12-13,15-17,27H2,1-2H3/t21?,25?,26-/m1/s1
InChIKeyMRMWCKBVBZFREG-HFYIDVTOSA-N
XLogP4.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine 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

(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
CID 11726899
(13S)-3,16-dimethoxy-9-(4-methoxyphenyl)-13-methyl-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene
CID 166832903
5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
CID 157194306
(9R)-3,16-dimethoxy-9-(4-methoxyphenyl)-6,7,11,12,13,15,16,17-octahydrocyclopenta[a]phenanthrene
CID 166092054
(9S,13S,16S)-9-benzyl-13-methyl-3-[(2-methyl-3-pyridinyl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 177379433
(9S,13S,16R)-9-benzyl-13-methyl-3-[(4-methylpyrimidin-5-yl)amino]-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 168831710
(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene
CID 168831705
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
methyl 1-amino-5-methoxy-2,3-dihydroindene-1-carboxylate
CID 83910529
7-methoxy-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene
CID 102291297
(1S,2R)-2-benzyl-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 129404140

Frequently Asked Questions

What is the IUPAC name of (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine?
The IUPAC name of (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine (CID 166832905) is (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine.
What is the SMILES notation for (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine?
The canonical SMILES for (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine is COc1ccc2c(c1)CCC1=C3CC(OC)C[C@]3(N)CCC12Cc1ccccc1.
What is the InChIKey of (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine?
The InChIKey is MRMWCKBVBZFREG-HFYIDVTOSA-N. The full InChI is InChI=1S/C26H31NO2/c1-28-20-9-11-22-19(14-20)8-10-23-24-15-21(29-2)17-26(24,27)13-12-25(22,23)16-18-6-4-3-5-7-18/h3-7,9,11,14,21H,8,10,12-13,15-17,27H2,1-2H3/t21?,25?,26-/m1/s1.
What are the key properties of (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine?
(13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine has a molecular weight of 389.54 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-9-benzyl-3,16-dimethoxy-7,11,12,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-13-amine is sourced from PubChem (CID 166832905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).