[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate

C44H84N4O4 — CID 121460308

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate (PubChem CID 121460308) has the molecular formula C44H84N4O4 and a molecular weight of 733.18 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate.

Molecular Properties

• Compound Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate
• PubChem CID: 121460308
• Molecular Formula: C44H84N4O4
• Molecular Weight: 733.18 g/mol
• Exact Mass: 732.65
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate
• SMILES: CCCCCCN(CCCCC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)[C@]12C
• InChI: InChI=1S/C44H84N4O4/c1-6-8-10-12-26-48(25-11-9-7-2)27-13-16-33(3)36-17-18-37-42-38(32-40(44(36,37)5)52-41(49)20-24-47)43(4)21-19-35(50-28-14-22-45)30-34(43)31-39(42)51-29-15-23-46/h33-40,42H,6-32,45-47H2,1-5H3/t33-,34+,35-,36-,37+,38+,39-,40+,42+,43+,44-/m1/s1
• InChIKey: POWRKGLWBXJETG-CWKBHGIBSA-N
• XLogP: 8.08
• TPSA: 126.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.18
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate (CID 121460308) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate.

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

The canonical SMILES for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate is CCCCCCN(CCCCC)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)[C@]12C.

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

The InChIKey is POWRKGLWBXJETG-CWKBHGIBSA-N. The full InChI is InChI=1S/C44H84N4O4/c1-6-8-10-12-26-48(25-11-9-7-2)27-13-16-33(3)36-17-18-37-42-38(32-40(44(36,37)5)52-41(49)20-24-47)43(4)21-19-35(50-28-14-22-45)30-34(43)31-39(42)51-29-15-23-46/h33-40,42H,6-32,45-47H2,1-5H3/t33-,34+,35-,36-,37+,38+,39-,40+,42+,43+,44-/m1/s1.

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

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate has a molecular weight of 733.18 g/mol, XLogP of 8.08, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-bis(3-aminopropoxy)-17-[(2R)-5-[hexyl(pentyl)amino]pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] 3-aminopropanoate is sourced from PubChem (CID 121460308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).