methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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

C35H66N4O2 — CID 10231762

About methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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

methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 10231762) has the molecular formula C35H66N4O2 and a molecular weight of 574.94 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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: methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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: 10231762
• Molecular Formula: C35H66N4O2
• Molecular Weight: 574.94 g/mol
• Exact Mass: 574.52
• IUPAC Name: methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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: COC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H66N4O2/c1-26(9-14-33(40)41-4)30-12-13-31-29-11-10-27-25-28(15-17-34(27,2)32(29)16-18-35(30,31)3)39-24-8-23-38-21-6-5-20-37-22-7-19-36/h26-32,37-39H,5-25,36H2,1-4H3/t26-,27+,28+,29?,30-,31?,32?,34+,35-/m1/s1
• InChIKey: PEQLIODLKTWBAK-XFPOUDAYSA-N
• XLogP: 5.89
• TPSA: 88.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.94
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 10231762) is methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 COC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@H]4C[C@@H](NCCCNCCCCNCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 PEQLIODLKTWBAK-XFPOUDAYSA-N. The full InChI is InChI=1S/C35H66N4O2/c1-26(9-14-33(40)41-4)30-12-13-31-29-11-10-27-25-28(15-17-34(27,2)32(29)16-18-35(30,31)3)39-24-8-23-38-21-6-5-20-37-22-7-19-36/h26-32,37-39H,5-25,36H2,1-4H3/t26-,27+,28+,29?,30-,31?,32?,34+,35-/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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?

methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 574.94 g/mol, XLogP of 5.89, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-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 10231762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).