1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate

C53H64O14 — CID 142856512

IUPAC1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate
SMILESCC1=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)CC(OC(=O)CCC=O)C1=O
InChIInChI=1S/C53H64O14/c1-32(17-12-19-34(3)22-24-39-36(5)29-42(47(59)37(39)6)65-45(57)21-14-28-54)15-10-11-16-33(2)18-13-20-35(4)23-25-40-38(7)48(60)43(30-53(40,8)9)66-46(58)27-26-44(56)64-31-41(55)51-49(61)50(62)52(63)67-51/h10-13,15-20,22-25,28,36,41-43,51,55,61-62H,14,21,26-27,29-31H2,1-9H3/b11-10+,17-12+,18-13+,24-22+,25-23+,32-15+,33-16+,34-19+,35-20+
InChIKeySHXPFHSOFDMOMP-GBDOZEHNSA-N
MW925.08 g/mol
LogP8.53
Rot. Bonds21

About 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate

1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate (PubChem CID 142856512) has the molecular formula C53H64O14 and a molecular weight of 925.08 g/mol. Its IUPAC name is 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate.

Molecular Properties

Compound Name1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate
PubChem CID142856512
Molecular FormulaC53H64O14
Molecular Weight925.08 g/mol
Exact Mass924.43
IUPAC Name1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate
SMILESCC1=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)CC(OC(=O)CCC=O)C1=O
InChIInChI=1S/C53H64O14/c1-32(17-12-19-34(3)22-24-39-36(5)29-42(47(59)37(39)6)65-45(57)21-14-28-54)15-10-11-16-33(2)18-13-20-35(4)23-25-40-38(7)48(60)43(30-53(40,8)9)66-46(58)27-26-44(56)64-31-41(55)51-49(61)50(62)52(63)67-51/h10-13,15-20,22-25,28,36,41-43,51,55,61-62H,14,21,26-27,29-31H2,1-9H3/b11-10+,17-12+,18-13+,24-22+,25-23+,32-15+,33-16+,34-19+,35-20+
InChIKeySHXPFHSOFDMOMP-GBDOZEHNSA-N
XLogP8.53
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.08
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] butanedioate
CID 59389700
4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3-carboxypropanoyloxy)-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]oxy-4-oxobutanoic acid;1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate;1-O-[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl] butanedioate;ethane
CID 162008767
2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)ethoxy]-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]oxy-4-oxobutanoyl]oxyethyl]-3-methyl-5-oxo-2H-furan-4-olate
CID 58761092
sodium 2-[1-hydroxy-2-[4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[2-hydroxy-2-(3-hydroxy-4-methyl-5-oxo-2H-furan-2-yl)ethoxy]-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]oxy-4-oxobutanoyl]oxyethyl]-3-methyl-5-oxo-2H-furan-4-olate
CID 160970152
3,4-dihydroxy-2-[1-hydroxy-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethylnonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]-2H-furan-5-one
CID 89318616
1-O-[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-O-[3,5,5-trimethyl-2-oxo-4-(3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)cyclohex-3-en-1-yl] butanedioate
CID 91206754
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethoxy]-oxidophosphoryl]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] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 59641638
1-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-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-dimethyl-2-oxocyclohex-3-en-1-yl] 4-O-[4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenyl] butanedioate
CID 143126919
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[[(2S)-2-[(2R)-3,4-dihydroxy-5-methylidene-2H-furan-2-yl]-2-hydroxyethoxy]-hydroxyphosphoryl]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] [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hydrogen phosphate
CID 58758155
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] [3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] phosphate
CID 59641660
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-4-[(1E,3E,5E)-3-methylocta-1,3,5-trienyl]-2-oxocyclohex-3-en-1-yl] butanedioate
CID 58758161
4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-(4-oxopentanoyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoate
CID 59715458

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate?
The IUPAC name of 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate (CID 142856512) is 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate.
What is the SMILES notation for 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate?
The canonical SMILES for 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] 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)CC(OC(=O)CCC=O)C1=O.
What is the InChIKey of 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate?
The InChIKey is SHXPFHSOFDMOMP-GBDOZEHNSA-N. The full InChI is InChI=1S/C53H64O14/c1-32(17-12-19-34(3)22-24-39-36(5)29-42(47(59)37(39)6)65-45(57)21-14-28-54)15-10-11-16-33(2)18-13-20-35(4)23-25-40-38(7)48(60)43(30-53(40,8)9)66-46(58)27-26-44(56)64-31-41(55)51-49(61)50(62)52(63)67-51/h10-13,15-20,22-25,28,36,41-43,51,55,61-62H,14,21,26-27,29-31H2,1-9H3/b11-10+,17-12+,18-13+,24-22+,25-23+,32-15+,33-16+,34-19+,35-20+.
What are the key properties of 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate?
1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate has a molecular weight of 925.08 g/mol, XLogP of 8.53, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] 4-O-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[2,6-dimethyl-3-oxo-4-(4-oxobutanoyloxy)cyclohexen-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] butanedioate is sourced from PubChem (CID 142856512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).