methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate

C36H64N4O4 — CID 169258924

About methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 169258924) has the molecular formula C36H64N4O4 and a molecular weight of 616.93 g/mol. Its IUPAC name is methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 169258924
• Molecular Formula: C36H64N4O4
• Molecular Weight: 616.93 g/mol
• Exact Mass: 616.49
• IUPAC Name: methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H]1CCCN1C(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](NCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H64N4O4/c1-24(9-12-32(42)40-21-5-8-30(40)34(43)44-4)27-10-11-28-33-29(14-16-36(27,28)3)35(2)15-13-26(22-25(35)23-31(33)41)39-20-7-19-38-18-6-17-37/h24-31,33,38-39,41H,5-23,37H2,1-4H3/t24-,25+,26+,27?,28?,29?,30-,31?,33?,35+,36-/m1/s1
• InChIKey: GXUXGRMOPCHTHM-IBJPYQGZSA-N
• XLogP: 4.48
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.93
LogP ≤ 5	4.48
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 methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate (CID 169258924) is methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)CC[C@@H](C)C1CCC2C3C(O)C[C@@H]4C[C@@H](NCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate?

The InChIKey is GXUXGRMOPCHTHM-IBJPYQGZSA-N. The full InChI is InChI=1S/C36H64N4O4/c1-24(9-12-32(42)40-21-5-8-30(40)34(43)44-4)27-10-11-28-33-29(14-16-36(27,28)3)35(2)15-13-26(22-25(35)23-31(33)41)39-20-7-19-38-18-6-17-37/h24-31,33,38-39,41H,5-23,37H2,1-4H3/t24-,25+,26+,27?,28?,29?,30-,31?,33?,35+,36-/m1/s1.

What are the key properties of methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate?

methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 616.93 g/mol, XLogP of 4.48, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[(4R)-4-[(3S,5S,7R,10S,13R)-3-[3-(3-aminopropylamino)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]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 169258924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).