(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine

C43H83N3O3 — CID 166685269

About (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine (PubChem CID 166685269) has the molecular formula C43H83N3O3 and a molecular weight of 690.15 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine
• PubChem CID: 166685269
• Molecular Formula: C43H83N3O3
• Molecular Weight: 690.15 g/mol
• Exact Mass: 689.64
• IUPAC Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine
• SMILES: CCCCCN(CCCCC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCC)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C
• InChI: InChI=1S/C43H83N3O3/c1-7-10-12-24-46(25-13-11-8-2)26-14-17-33(4)36-18-19-37-41-38(32-40(43(36,37)6)49-29-16-23-45)42(5)21-20-35(47-28-15-22-44)30-34(42)31-39(41)48-27-9-3/h33-41H,7-32,44-45H2,1-6H3/t33-,34+,35-,36-,37+,38+,39-,40+,41+,42+,43-/m1/s1
• InChIKey: COKUIAGZVQQIPC-KFQGXTKGSA-N
• XLogP: 9.23
• TPSA: 82.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.15
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine (CID 166685269) is (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine.

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

The canonical SMILES for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine is CCCCCN(CCCCC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCC)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.

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

The InChIKey is COKUIAGZVQQIPC-KFQGXTKGSA-N. The full InChI is InChI=1S/C43H83N3O3/c1-7-10-12-24-46(25-13-11-8-2)26-14-17-33(4)36-18-19-37-41-38(32-40(43(36,37)6)49-29-16-23-45)42(5)21-20-35(47-28-15-22-44)30-34(42)31-39(41)48-27-9-3/h33-41H,7-32,44-45H2,1-6H3/t33-,34+,35-,36-,37+,38+,39-,40+,41+,42+,43-/m1/s1.

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

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine has a molecular weight of 690.15 g/mol, XLogP of 9.23, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis(3-aminopropoxy)-10,13-dimethyl-7-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dipentylpentan-1-amine is sourced from PubChem (CID 166685269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).