N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine

C39H78N6O3 — CID 130420349

About N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine

N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine (PubChem CID 130420349) has the molecular formula C39H78N6O3 and a molecular weight of 679.09 g/mol. Its IUPAC name is N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine
• PubChem CID: 130420349
• Molecular Formula: C39H78N6O3
• Molecular Weight: 679.09 g/mol
• Exact Mass: 678.61
• IUPAC Name: N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine
• SMILES: C[C@H](CCCNCCCNCCCN)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)C3C[C@H](OCCCN)C12C
• InChI: InChI=1S/C39H78N6O3/c1-29(10-4-19-44-21-9-22-45-20-5-15-40)32-11-12-33-37-34(28-36(39(32,33)3)48-25-8-18-43)38(2)14-13-31(46-23-6-16-41)26-30(38)27-35(37)47-24-7-17-42/h29-37,44-45H,4-28,40-43H2,1-3H3/t29-,30?,31-,32?,33+,34?,35?,36+,37?,38?,39?/m1/s1
• InChIKey: AUUTYQUDFHNMLF-OBTROPEESA-N
• XLogP: 4.40
• TPSA: 155.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.09
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine?

The IUPAC name of N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine (CID 130420349) is N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine.

What is the SMILES notation for N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine?

The canonical SMILES for N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine is C[C@H](CCCNCCCNCCCN)C1CC[C@H]2C3C(OCCCN)CC4C[C@H](OCCCN)CCC4(C)C3C[C@H](OCCCN)C12C.

What is the InChIKey of N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine?

The InChIKey is AUUTYQUDFHNMLF-OBTROPEESA-N. The full InChI is InChI=1S/C39H78N6O3/c1-29(10-4-19-44-21-9-22-45-20-5-15-40)32-11-12-33-37-34(28-36(39(32,33)3)48-25-8-18-43)38(2)14-13-31(46-23-6-16-41)26-30(38)27-35(37)47-24-7-17-42/h29-37,44-45H,4-28,40-43H2,1-3H3/t29-,30?,31-,32?,33+,34?,35?,36+,37?,38?,39?/m1/s1.

What are the key properties of N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine?

N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine has a molecular weight of 679.09 g/mol, XLogP of 4.40, 24 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[(4R)-4-[(3R,7R,12S,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]amino]propyl]propane-1,3-diamine is sourced from PubChem (CID 130420349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).