1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate

C45H68O12 — CID 157342769

About 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate

1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate (PubChem CID 157342769) has the molecular formula C45H68O12 and a molecular weight of 801.03 g/mol. Its IUPAC name is 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate
• PubChem CID: 157342769
• Molecular Formula: C45H68O12
• Molecular Weight: 801.03 g/mol
• Exact Mass: 800.47
• IUPAC Name: 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate
• SMILES: CC/C=C\CC(=O)OCC(COC(=O)C/C=C\CC)OC(=O)CC(C)CC(=O)OC(C)OC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1
• InChI: InChI=1S/C45H68O12/c1-8-10-12-14-39(47)52-27-34(28-53-40(48)15-13-11-9-2)56-42(50)25-29(3)24-41(49)54-31(5)55-43(51)57-33-20-22-44(6)32(26-33)16-17-35-37-19-18-36(30(4)46)45(37,7)23-21-38(35)44/h10-13,29,31-38H,8-9,14-28H2,1-7H3/b12-10-,13-11-/t29?,31?,32-,33+,35-,36+,37-,38-,44-,45+/m0/s1
• InChIKey: BGPDJUPWXKGGLO-FITBIVGSSA-N
• XLogP: 8.77
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.03
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate?

The IUPAC name of 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate (CID 157342769) is 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate.

What is the SMILES notation for 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate?

The canonical SMILES for 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate is CC/C=C\CC(=O)OCC(COC(=O)C/C=C\CC)OC(=O)CC(C)CC(=O)OC(C)OC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]32)C1.

What is the InChIKey of 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate?

The InChIKey is BGPDJUPWXKGGLO-FITBIVGSSA-N. The full InChI is InChI=1S/C45H68O12/c1-8-10-12-14-39(47)52-27-34(28-53-40(48)15-13-11-9-2)56-42(50)25-29(3)24-41(49)54-31(5)55-43(51)57-33-20-22-44(6)32(26-33)16-17-35-37-19-18-36(30(4)46)45(37,7)23-21-38(35)44/h10-13,29,31-38H,8-9,14-28H2,1-7H3/b12-10-,13-11-/t29?,31?,32-,33+,35-,36+,37-,38-,44-,45+/m0/s1.

What are the key properties of 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate?

1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate has a molecular weight of 801.03 g/mol, XLogP of 8.77, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl] 5-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] 3-methylpentanedioate is sourced from PubChem (CID 157342769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).