(4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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

C36H70N4O3 — CID 126706741

About (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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

(4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 126706741) has the molecular formula C36H70N4O3 and a molecular weight of 606.98 g/mol. Its IUPAC name is (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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: (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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: 126706741
• Molecular Formula: C36H70N4O3
• Molecular Weight: 606.98 g/mol
• Exact Mass: 606.54
• IUPAC Name: (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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: CCN(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)C12C
• InChI: InChI=1S/C36H70N4O3/c1-6-40(5)19-7-11-26(2)29-12-13-30-34-31(25-33(36(29,30)4)43-22-10-18-39)35(3)15-14-28(41-20-8-16-37)23-27(35)24-32(34)42-21-9-17-38/h26-34H,6-25,37-39H2,1-5H3/t26-,27?,28-,29-,30+,31+,32?,33+,34?,35+,36?/m1/s1
• InChIKey: BOGAEGHZAWIDFU-IFFLYQINSA-N
• XLogP: 5.44
• TPSA: 108.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.98
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 126706741) is (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 CCN(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)C12C.

What is the InChIKey of (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 BOGAEGHZAWIDFU-IFFLYQINSA-N. The full InChI is InChI=1S/C36H70N4O3/c1-6-40(5)19-7-11-26(2)29-12-13-30-34-31(25-33(36(29,30)4)43-22-10-18-39)35(3)15-14-28(41-20-8-16-37)23-27(35)24-32(34)42-21-9-17-38/h26-34H,6-25,37-39H2,1-5H3/t26-,27?,28-,29-,30+,31+,32?,33+,34?,35+,36?/m1/s1.

What are the key properties of (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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?

(4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 606.98 g/mol, XLogP of 5.44, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-ethyl-N-methyl-4-[(3R,9S,10S,12S,14S,17R)-3,7,12-tris(3-aminopropoxy)-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 126706741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).