(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

C25H31N — CID 67726335

IUPAC(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2NCc1ccccc1
InChIInChI=1S/C25H31N/c1-25-16-15-21-20-10-6-5-9-19(20)11-12-22(21)23(25)13-14-24(25)26-17-18-7-3-2-4-8-18/h2-10,21-24,26H,11-17H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyJLDFJDZFZDXDFE-VAFBSOEGSA-N
MW345.53 g/mol
LogP5.70
Rot. Bonds3

About (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine

(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine (PubChem CID 67726335) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine.

Molecular Properties

Compound Name(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
PubChem CID67726335
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
SMILESC[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2NCc1ccccc1
InChIInChI=1S/C25H31N/c1-25-16-15-21-20-10-6-5-9-19(20)11-12-22(21)23(25)13-14-24(25)26-17-18-7-3-2-4-8-18/h2-10,21-24,26H,11-17H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKeyJLDFJDZFZDXDFE-VAFBSOEGSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 101173762
2-[[[(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]methyl]phenol
CID 67507282
2-[(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 175889548
17-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 168918043
3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
CID 122035866
4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
(8R,9S,13S,14S,16R,17S)-16-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 125471674
17-(5-hydroxypentylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 85152910
N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
CID 57401256
N'-[3-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propyl]propane-1,3-diamine
CID 18638574
(2S)-2-amino-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 11261108

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
The IUPAC name of (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine (CID 67726335) is (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine.
What is the SMILES notation for (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
The canonical SMILES for (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine is C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CC[C@@H]2NCc1ccccc1.
What is the InChIKey of (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
The InChIKey is JLDFJDZFZDXDFE-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H31N/c1-25-16-15-21-20-10-6-5-9-19(20)11-12-22(21)23(25)13-14-24(25)26-17-18-7-3-2-4-8-18/h2-10,21-24,26H,11-17H2,1H3/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine?
(8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine has a molecular weight of 345.53 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,17S)-N-benzyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 67726335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).