propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C36H68N4O3 — CID 139423889

About propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 139423889) has the molecular formula C36H68N4O3 and a molecular weight of 604.97 g/mol. Its IUPAC name is propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 139423889
• Molecular Formula: C36H68N4O3
• Molecular Weight: 604.97 g/mol
• Exact Mass: 604.53
• IUPAC Name: propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC(C)OC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@@H](NCCCNCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H68N4O3/c1-25(2)43-33(42)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)40-22-8-21-39-20-7-19-38-18-6-17-37/h25-32,34,38-41H,6-24,37H2,1-5H3/t26-,27?,28+,29?,30?,31?,32?,34?,35+,36-/m1/s1
• InChIKey: ZSQGZKSKHTZMNI-WWBVOSAESA-N
• XLogP: 5.25
• TPSA: 108.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
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 propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 139423889) is propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC(C)OC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4C[C@@H](NCCCNCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is ZSQGZKSKHTZMNI-WWBVOSAESA-N. The full InChI is InChI=1S/C36H68N4O3/c1-25(2)43-33(42)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)40-22-8-21-39-20-7-19-38-18-6-17-37/h25-32,34,38-41H,6-24,37H2,1-5H3/t26-,27?,28+,29?,30?,31?,32?,34?,35+,36-/m1/s1.

What are the key properties of propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 604.97 g/mol, XLogP of 5.25, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-4-[(3S,7S,10S,13R)-3-[3-[3-(3-aminopropylamino)propylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 139423889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).