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

C36H58N2O3 — CID 161422343

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

methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 161422343) has the molecular formula C36H58N2O3 and a molecular weight of 566.87 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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: methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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: 161422343
• Molecular Formula: C36H58N2O3
• Molecular Weight: 566.87 g/mol
• Exact Mass: 566.44
• IUPAC Name: methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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: COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@H](NCCCCNCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H58N2O3/c1-25(12-15-33(40)41-4)29-13-14-30-34-31(17-19-36(29,30)3)35(2)18-16-28(22-27(35)23-32(34)39)38-21-9-8-20-37-24-26-10-6-5-7-11-26/h5-7,10-11,25,27-32,34,37-39H,8-9,12-24H2,1-4H3/t25-,27-,28-,29-,30?,31?,32?,34?,35+,36-/m1/s1
• InChIKey: DHMUKCNUQPGTRW-JBJWRLEASA-N
• XLogP: 6.73
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.87
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 161422343) is methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4C[C@H](NCCCCNCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 DHMUKCNUQPGTRW-JBJWRLEASA-N. The full InChI is InChI=1S/C36H58N2O3/c1-25(12-15-33(40)41-4)29-13-14-30-34-31(17-19-36(29,30)3)35(2)18-16-28(22-27(35)23-32(34)39)38-21-9-8-20-37-24-26-10-6-5-7-11-26/h5-7,10-11,25,27-32,34,37-39H,8-9,12-24H2,1-4H3/t25-,27-,28-,29-,30?,31?,32?,34?,35+,36-/m1/s1.

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

methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 566.87 g/mol, XLogP of 6.73, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-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 161422343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).