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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate

C43H64O12 — CID 158185619

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate (PubChem CID 158185619) has the molecular formula C43H64O12 and a molecular weight of 772.97 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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate.

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate
• PubChem CID: 158185619
• Molecular Formula: C43H64O12
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.44
• 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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate
• SMILES: CC/C=C\CC(=O)OCC(COC(=O)C/C=C\CC)OC(=O)CCC(=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/C43H64O12/c1-7-9-11-13-37(45)50-26-32(27-51-38(46)14-12-10-8-2)54-40(48)20-19-39(47)52-29(4)53-41(49)55-31-21-23-42(5)30(25-31)15-16-33-35-18-17-34(28(3)44)43(35,6)24-22-36(33)42/h9-12,29-36H,7-8,13-27H2,1-6H3/b11-9-,12-10-/t29?,30-,31+,33-,34+,35-,36-,42-,43+/m0/s1
• InChIKey: FZCJHUJAQWRQIH-JBHLMNASSA-N
• XLogP: 8.14
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	8.14
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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate?

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate (CID 158185619) 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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate.

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate?

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate is CC/C=C\CC(=O)OCC(COC(=O)C/C=C\CC)OC(=O)CCC(=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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate?

The InChIKey is FZCJHUJAQWRQIH-JBHLMNASSA-N. The full InChI is InChI=1S/C43H64O12/c1-7-9-11-13-37(45)50-26-32(27-51-38(46)14-12-10-8-2)54-40(48)20-19-39(47)52-29(4)53-41(49)55-31-21-23-42(5)30(25-31)15-16-33-35-18-17-34(28(3)44)43(35,6)24-22-36(33)42/h9-12,29-36H,7-8,13-27H2,1-6H3/b11-9-,12-10-/t29?,30-,31+,33-,34+,35-,36-,42-,43+/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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate?

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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate has a molecular weight of 772.97 g/mol, XLogP of 8.14, 18 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] 4-O-[1,3-bis[[(Z)-hex-3-enoyl]oxy]propan-2-yl] butanedioate is sourced from PubChem (CID 158185619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).