4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate

C60H72O20 — CID 54685093

About 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate

4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate (PubChem CID 54685093) has the molecular formula C60H72O20 and a molecular weight of 1113.22 g/mol. Its IUPAC name is 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate
• PubChem CID: 54685093
• Molecular Formula: C60H72O20
• Molecular Weight: 1113.22 g/mol
• Exact Mass: 1112.46
• IUPAC Name: 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)OCC(O)C2OC(=O)C(O)=C2O)C1=O
• InChI: InChI=1S/C60H72O20/c1-33(17-13-19-35(3)21-23-39-37(5)49(67)43(29-59(39,7)8)77-47(65)27-25-45(63)75-31-41(61)55-51(69)53(71)57(73)79-55)15-11-12-16-34(2)18-14-20-36(4)22-24-40-38(6)50(68)44(30-60(40,9)10)78-48(66)28-26-46(64)76-32-42(62)56-52(70)54(72)58(74)80-56/h11-24,41-44,55-56,61-62,69-72H,25-32H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+
• InChIKey: GAGXKAIVUGOPFB-OADZJOJJSA-N
• XLogP: 7.88
• TPSA: 313.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.22
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?

The IUPAC name of 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate (CID 54685093) is 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate.

What is the SMILES notation for 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?

The canonical SMILES for 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C3OC(=O)C(O)=C3O)CC2(C)C)C(C)(C)CC(OC(=O)CCC(=O)OCC(O)C2OC(=O)C(O)=C2O)C1=O.

What is the InChIKey of 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?

The InChIKey is GAGXKAIVUGOPFB-OADZJOJJSA-N. The full InChI is InChI=1S/C60H72O20/c1-33(17-13-19-35(3)21-23-39-37(5)49(67)43(29-59(39,7)8)77-47(65)27-25-45(63)75-31-41(61)55-51(69)53(71)57(73)79-55)15-11-12-16-34(2)18-14-20-36(4)22-24-40-38(6)50(68)44(30-60(40,9)10)78-48(66)28-26-46(64)76-32-42(62)56-52(70)54(72)58(74)80-56/h11-24,41-44,55-56,61-62,69-72H,25-32H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+.

What are the key properties of 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate?

4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate has a molecular weight of 1113.22 g/mol, XLogP of 7.88, 24 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethoxy]-4-oxobutanoyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanedioate is sourced from PubChem (CID 54685093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).