N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine

C38H66N4O3 — CID 42616869

About N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine

N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine (PubChem CID 42616869) has the molecular formula C38H66N4O3 and a molecular weight of 626.97 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine.

Molecular Properties

• Compound Name: N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
• PubChem CID: 42616869
• Molecular Formula: C38H66N4O3
• Molecular Weight: 626.97 g/mol
• Exact Mass: 626.51
• IUPAC Name: N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine
• SMILES: CC(CCCN(C)Cc1ccccc1)[C@H]1CC[C@H]2C3C(OCCN)CC4C[C@H](OCCN)CC[C@]4(C)[C@H]3C[C@H](OCCN)[C@]12C
• InChI: InChI=1S/C38H66N4O3/c1-27(9-8-19-42(4)26-28-10-6-5-7-11-28)31-12-13-32-36-33(25-35(38(31,32)3)45-22-18-41)37(2)15-14-30(43-20-16-39)23-29(37)24-34(36)44-21-17-40/h5-7,10-11,27,29-36H,8-9,12-26,39-41H2,1-4H3/t27?,29?,30-,31-,32+,33+,34?,35+,36?,37+,38-/m1/s1
• InChIKey: OUXXNYQLGNXUGD-VAJRVXFUSA-N
• XLogP: 5.45
• TPSA: 108.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.97
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

The IUPAC name of N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine (CID 42616869) is N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine.

What is the SMILES notation for N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

The canonical SMILES for N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine is CC(CCCN(C)Cc1ccccc1)[C@H]1CC[C@H]2C3C(OCCN)CC4C[C@H](OCCN)CC[C@]4(C)[C@H]3C[C@H](OCCN)[C@]12C.

What is the InChIKey of N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

The InChIKey is OUXXNYQLGNXUGD-VAJRVXFUSA-N. The full InChI is InChI=1S/C38H66N4O3/c1-27(9-8-19-42(4)26-28-10-6-5-7-11-28)31-12-13-32-36-33(25-35(38(31,32)3)45-22-18-41)37(2)15-14-30(43-20-16-39)23-29(37)24-34(36)44-21-17-40/h5-7,10-11,27,29-36H,8-9,12-26,39-41H2,1-4H3/t27?,29?,30-,31-,32+,33+,34?,35+,36?,37+,38-/m1/s1.

What are the key properties of N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine?

N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine has a molecular weight of 626.97 g/mol, XLogP of 5.45, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-methyl-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-aminoethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-amine is sourced from PubChem (CID 42616869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).