propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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

C33H61N3O3 — CID 139423972

About propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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 139423972) has the molecular formula C33H61N3O3 and a molecular weight of 547.87 g/mol. Its IUPAC name is propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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: 139423972
• Molecular Formula: C33H61N3O3
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.47
• IUPAC Name: propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C33H61N3O3/c1-22(2)39-31(38)13-8-23(3)27-11-12-28-26-10-9-24-20-25(36-19-7-18-35-17-6-16-34)14-15-32(24,4)29(26)21-30(37)33(27,28)5/h22-30,35-37H,6-21,34H2,1-5H3/t23-,24?,25+,26?,27-,28?,29?,30+,32+,33-/m1/s1
• InChIKey: NDSAJZXSJQCPTF-XMENECMESA-N
• XLogP: 5.27
• TPSA: 96.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	5.27
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 propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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 139423972) is propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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)[C@H]1CCC2C3CCC4C[C@@H](NCCCNCCCN)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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 NDSAJZXSJQCPTF-XMENECMESA-N. The full InChI is InChI=1S/C33H61N3O3/c1-22(2)39-31(38)13-8-23(3)27-11-12-28-26-10-9-24-20-25(36-19-7-18-35-17-6-16-34)14-15-32(24,4)29(26)21-30(37)33(27,28)5/h22-30,35-37H,6-21,34H2,1-5H3/t23-,24?,25+,26?,27-,28?,29?,30+,32+,33-/m1/s1.

What are the key properties of propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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 547.87 g/mol, XLogP of 5.27, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R)-4-[(3S,10S,12S,13R,17R)-3-[3-(3-aminopropylamino)propylamino]-12-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 139423972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).