methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C32H57N3O3 — CID 71761303

About methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 71761303) has the molecular formula C32H57N3O3 and a molecular weight of 531.83 g/mol. Its IUPAC name is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 71761303
• Molecular Formula: C32H57N3O3
• Molecular Weight: 531.83 g/mol
• Exact Mass: 531.44
• IUPAC Name: methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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]1CC[C@H]2[C@@H]3[C@H](NC(C)=O)C[C@H]4C[C@@H](NCCNC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H57N3O3/c1-20(2)33-16-17-34-24-12-14-31(5)23(18-24)19-28(35-22(4)36)30-26-10-9-25(21(3)8-11-29(37)38-7)32(26,6)15-13-27(30)31/h20-21,23-28,30,33-34H,8-19H2,1-7H3,(H,35,36)/t21-,23-,24+,25-,26+,27+,28-,30+,31+,32-/m1/s1
• InChIKey: LRBSNFHBBBHEKV-SSCBOFOKSA-N
• XLogP: 5.31
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.83
LogP ≤ 5	5.31
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-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 71761303) is methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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]1CC[C@H]2[C@@H]3[C@H](NC(C)=O)C[C@H]4C[C@@H](NCCNC(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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 LRBSNFHBBBHEKV-SSCBOFOKSA-N. The full InChI is InChI=1S/C32H57N3O3/c1-20(2)33-16-17-34-24-12-14-31(5)23(18-24)19-28(35-22(4)36)30-26-10-9-25(21(3)8-11-29(37)38-7)32(26,6)15-13-27(30)31/h20-21,23-28,30,33-34H,8-19H2,1-7H3,(H,35,36)/t21-,23-,24+,25-,26+,27+,28-,30+,31+,32-/m1/s1.

What are the key properties of methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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 531.83 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-7-acetamido-10,13-dimethyl-3-[2-(propan-2-ylamino)ethylamino]-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 71761303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).