N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine

C36H71N5O3 — CID 122643915

About N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine

N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine (PubChem CID 122643915) has the molecular formula C36H71N5O3 and a molecular weight of 622.00 g/mol. Its IUPAC name is N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine
• PubChem CID: 122643915
• Molecular Formula: C36H71N5O3
• Molecular Weight: 622.00 g/mol
• Exact Mass: 621.56
• IUPAC Name: N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine
• SMILES: C[C@H](CCCNCCCN)[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](OCCCN)[C@]12C
• InChI: InChI=1S/C36H71N5O3/c1-26(9-4-18-41-19-5-14-37)29-10-11-30-34-31(25-33(36(29,30)3)44-22-8-17-40)35(2)13-12-28(42-20-6-15-38)23-27(35)24-32(34)43-21-7-16-39/h26-34,41H,4-25,37-40H2,1-3H3/t26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1
• InChIKey: YLUXUAHBOLFSEA-RKDRXVRESA-N
• XLogP: 4.42
• TPSA: 143.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.00
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
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 N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine?

The IUPAC name of N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine (CID 122643915) is N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine.

What is the SMILES notation for N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine?

The canonical SMILES for N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine is C[C@H](CCCNCCCN)[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](OCCCN)[C@]12C.

What is the InChIKey of N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine?

The InChIKey is YLUXUAHBOLFSEA-RKDRXVRESA-N. The full InChI is InChI=1S/C36H71N5O3/c1-26(9-4-18-41-19-5-14-37)29-10-11-30-34-31(25-33(36(29,30)3)44-22-8-17-40)35(2)13-12-28(42-20-6-15-38)23-27(35)24-32(34)43-21-7-16-39/h26-34,41H,4-25,37-40H2,1-3H3/t26-,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1.

What are the key properties of N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine?

N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine has a molecular weight of 622.00 g/mol, XLogP of 4.42, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-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]propane-1,3-diamine is sourced from PubChem (CID 122643915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).