[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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

C45H85N3O4 — CID 121464047

About [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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-(3-aminopropoxy)-7-butoxy-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 121464047) has the molecular formula C45H85N3O4 and a molecular weight of 732.19 g/mol. Its IUPAC name is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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-(3-aminopropoxy)-7-butoxy-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: 121464047
• Molecular Formula: C45H85N3O4
• Molecular Weight: 732.19 g/mol
• Exact Mass: 731.65
• IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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](OCCCC)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)[C@]12C
• InChI: InChI=1S/C45H85N3O4/c1-7-10-13-15-27-48(26-14-11-8-2)28-16-18-34(4)37-19-20-38-43-39(33-41(45(37,38)6)52-42(49)22-25-47)44(5)23-21-36(50-30-17-24-46)31-35(44)32-40(43)51-29-12-9-3/h34-41,43H,7-33,46-47H2,1-6H3/t34-,35+,36-,37-,38+,39+,40-,41+,43+,44+,45-/m1/s1
• InChIKey: MHNIKCLEZZGHKU-UUFGJRKHSA-N
• XLogP: 9.53
• TPSA: 100.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.19
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	2
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 [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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-(3-aminopropoxy)-7-butoxy-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 121464047) is [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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-(3-aminopropoxy)-7-butoxy-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-(3-aminopropoxy)-7-butoxy-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](OCCCC)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-(3-aminopropoxy)-7-butoxy-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 MHNIKCLEZZGHKU-UUFGJRKHSA-N. The full InChI is InChI=1S/C45H85N3O4/c1-7-10-13-15-27-48(26-14-11-8-2)28-16-18-34(4)37-19-20-38-43-39(33-41(45(37,38)6)52-42(49)22-25-47)44(5)23-21-36(50-30-17-24-46)31-35(44)32-40(43)51-29-12-9-3/h34-41,43H,7-33,46-47H2,1-6H3/t34-,35+,36-,37-,38+,39+,40-,41+,43+,44+,45-/m1/s1.

What are the key properties of [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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-(3-aminopropoxy)-7-butoxy-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 732.19 g/mol, XLogP of 9.53, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(3-aminopropoxy)-7-butoxy-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 121464047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).