[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate

C46H79N3O11 — CID 177070339

About [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate

[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate (PubChem CID 177070339) has the molecular formula C46H79N3O11 and a molecular weight of 850.15 g/mol. Its IUPAC name is [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate
• PubChem CID: 177070339
• Molecular Formula: C46H79N3O11
• Molecular Weight: 850.15 g/mol
• Exact Mass: 849.57
• IUPAC Name: [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate
• SMILES: CCCCCCCCCC(=O)OCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCN)C[C@@H]4C[C@H](OC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)[C@]12C
• InChI: InChI=1S/C46H79N3O11/c1-5-6-7-8-9-10-11-12-39(51)56-28-32(50)29-57-40(52)16-13-30(2)34-14-15-35-44-36(27-38(46(34,35)4)60-43(55)20-24-49)45(3)21-17-33(58-41(53)18-22-47)25-31(45)26-37(44)59-42(54)19-23-48/h30-38,44,50H,5-29,47-49H2,1-4H3/t30-,31+,32?,33-,34-,35+,36+,37-,38+,44+,45+,46-/m1/s1
• InChIKey: BTCGMWPNJXGVKD-XAZZAVQYSA-N
• XLogP: 5.65
• TPSA: 229.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.15
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate?

The IUPAC name of [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate (CID 177070339) is [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate.

What is the SMILES notation for [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate?

The canonical SMILES for [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate is CCCCCCCCCC(=O)OCC(O)COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CCN)C[C@@H]4C[C@H](OC(=O)CCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CCN)[C@]12C.

What is the InChIKey of [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate?

The InChIKey is BTCGMWPNJXGVKD-XAZZAVQYSA-N. The full InChI is InChI=1S/C46H79N3O11/c1-5-6-7-8-9-10-11-12-39(51)56-28-32(50)29-57-40(52)16-13-30(2)34-14-15-35-44-36(27-38(46(34,35)4)60-43(55)20-24-49)45(3)21-17-33(58-41(53)18-22-47)25-31(45)26-37(44)59-42(54)19-23-48/h30-38,44,50H,5-29,47-49H2,1-4H3/t30-,31+,32?,33-,34-,35+,36+,37-,38+,44+,45+,46-/m1/s1.

What are the key properties of [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate?

[2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate has a molecular weight of 850.15 g/mol, XLogP of 5.65, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropyl] decanoate is sourced from PubChem (CID 177070339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).