1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C36H52N2O — CID 562468

About 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 562468) has the molecular formula C36H52N2O and a molecular weight of 528.83 g/mol. Its IUPAC name is 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

• Compound Name: 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• PubChem CID: 562468
• Molecular Formula: C36H52N2O
• Molecular Weight: 528.83 g/mol
• Exact Mass: 528.41
• IUPAC Name: 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• SMILES: CC(O)C1CCC2C3CCC4CC(N(C)Cc5ccccc5)CCC4(C)C3CCC12CNCc1ccccc1
• InChI: InChI=1S/C36H52N2O/c1-26(39)32-16-17-34-31-15-14-29-22-30(38(3)24-28-12-8-5-9-13-28)18-20-35(29,2)33(31)19-21-36(32,34)25-37-23-27-10-6-4-7-11-27/h4-13,26,29-34,37,39H,14-25H2,1-3H3
• InChIKey: UROAENMKGQIECM-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

The IUPAC name of 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 562468) is 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

What is the SMILES notation for 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

The canonical SMILES for 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CC(O)C1CCC2C3CCC4CC(N(C)Cc5ccccc5)CCC4(C)C3CCC12CNCc1ccccc1.

What is the InChIKey of 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

The InChIKey is UROAENMKGQIECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O/c1-26(39)32-16-17-34-31-15-14-29-22-30(38(3)24-28-12-8-5-9-13-28)18-20-35(29,2)33(31)19-21-36(32,34)25-37-23-27-10-6-4-7-11-27/h4-13,26,29-34,37,39H,14-25H2,1-3H3.

What are the key properties of 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 528.83 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-[(benzylamino)methyl]-3-[benzyl(methyl)amino]-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 562468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).