methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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

C35H64N2O5 — CID 25216719

About methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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

methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 25216719) has the molecular formula C35H64N2O5 and a molecular weight of 592.91 g/mol. Its IUPAC name is methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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: methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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: 25216719
• Molecular Formula: C35H64N2O5
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.48
• IUPAC Name: methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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: COC(=O)CC[C@H](C)C1CCC2C3C[C@@H](O)C4C[C@@H](NCCCOCCCCOCCCN)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H64N2O5/c1-25(9-12-33(39)40-4)28-10-11-29-27-24-32(38)31-23-26(13-15-35(31,3)30(27)14-16-34(28,29)2)37-18-8-22-42-20-6-5-19-41-21-7-17-36/h25-32,37-38H,5-24,36H2,1-4H3/t25-,26-,27?,28?,29?,30?,31?,32+,34+,35+/m0/s1
• InChIKey: LUNNGFSHZZQSAV-VCYWCVRJSA-N
• XLogP: 5.72
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
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 (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 25216719) is methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 COC(=O)CC[C@H](C)C1CCC2C3C[C@@H](O)C4C[C@@H](NCCCOCCCCOCCCN)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 LUNNGFSHZZQSAV-VCYWCVRJSA-N. The full InChI is InChI=1S/C35H64N2O5/c1-25(9-12-33(39)40-4)28-10-11-29-27-24-32(38)31-23-26(13-15-35(31,3)30(27)14-16-34(28,29)2)37-18-8-22-42-20-6-5-19-41-21-7-17-36/h25-32,37-38H,5-24,36H2,1-4H3/t25-,26-,27?,28?,29?,30?,31?,32+,34+,35+/m0/s1.

What are the key properties of methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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?

methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 592.91 g/mol, XLogP of 5.72, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(3S,6R,10R,13R)-3-[3-[4-(3-aminopropoxy)butoxy]propylamino]-6-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 25216719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).