N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine

C44H86N4O3 — CID 121460317

About N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine

N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine (PubChem CID 121460317) has the molecular formula C44H86N4O3 and a molecular weight of 719.20 g/mol. Its IUPAC name is N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine.

Molecular Properties

• Compound Name: N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine
• PubChem CID: 121460317
• Molecular Formula: C44H86N4O3
• Molecular Weight: 719.20 g/mol
• Exact Mass: 718.67
• IUPAC Name: N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine
• SMILES: CCCCCCCCCCCNCCCC(C)C1CC[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](OCCCN)[C@]12C
• InChI: InChI=1S/C44H86N4O3/c1-5-6-7-8-9-10-11-12-13-26-48-27-14-18-34(2)37-19-20-38-42-39(33-41(44(37,38)4)51-30-17-25-47)43(3)22-21-36(49-28-15-23-45)31-35(43)32-40(42)50-29-16-24-46/h34-42,48H,5-33,45-47H2,1-4H3/t34?,35-,36+,37?,38-,39-,40+,41-,42-,43-,44+/m0/s1
• InChIKey: VVCCPALFQHPJAF-JMVSFXAJSA-N
• XLogP: 8.60
• TPSA: 117.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.20
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
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 N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine?

The IUPAC name of N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine (CID 121460317) is N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine.

What is the SMILES notation for N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine?

The canonical SMILES for N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine is CCCCCCCCCCCNCCCC(C)C1CC[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](OCCCN)[C@]12C.

What is the InChIKey of N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine?

The InChIKey is VVCCPALFQHPJAF-JMVSFXAJSA-N. The full InChI is InChI=1S/C44H86N4O3/c1-5-6-7-8-9-10-11-12-13-26-48-27-14-18-34(2)37-19-20-38-42-39(33-41(44(37,38)4)51-30-17-25-47)43(3)22-21-36(49-28-15-23-45)31-35(43)32-40(42)50-29-16-24-46/h34-42,48H,5-33,45-47H2,1-4H3/t34?,35-,36+,37?,38-,39-,40+,41-,42-,43-,44+/m0/s1.

What are the key properties of N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine?

N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine has a molecular weight of 719.20 g/mol, XLogP of 8.60, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentyl]undecan-1-amine is sourced from PubChem (CID 121460317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).