2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol

C50H68O14 — CID 142856579

IUPAC2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol
SMILESCO.COC1CC(C)(C)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)C(O)C(O)C(=O)O)CC2(C)C)=C(C)C1=O.O=CC(O)C(O)C=O
InChIInChI=1S/C45H58O9.C4H6O4.CH4O/c1-28(18-14-20-30(3)22-24-34-32(5)38(46)36(53-11)26-44(34,7)8)16-12-13-17-29(2)19-15-21-31(4)23-25-35-33(6)39(47)37(27-45(35,9)10)54-43(52)41(49)40(48)42(50)51;5-1-3(7)4(8)2-6;1-2/h12-25,36-37,40-41,48-49H,26-27H2,1-11H3,(H,50,51);1-4,7-8H;2H,1H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+;;
InChIKeyUHHPPWRTELVIGB-UAVBAISGSA-N
MW893.08 g/mol
LogP5.63
Rot. Bonds18

About 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol

2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol (PubChem CID 142856579) has the molecular formula C50H68O14 and a molecular weight of 893.08 g/mol. Its IUPAC name is 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol.

Molecular Properties

Compound Name2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol
PubChem CID142856579
Molecular FormulaC50H68O14
Molecular Weight893.08 g/mol
Exact Mass892.46
IUPAC Name2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol
SMILESCO.COC1CC(C)(C)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)C(O)C(O)C(=O)O)CC2(C)C)=C(C)C1=O.O=CC(O)C(O)C=O
InChIInChI=1S/C45H58O9.C4H6O4.CH4O/c1-28(18-14-20-30(3)22-24-34-32(5)38(46)36(53-11)26-44(34,7)8)16-12-13-17-29(2)19-15-21-31(4)23-25-35-33(6)39(47)37(27-45(35,9)10)54-43(52)41(49)40(48)42(50)51;5-1-3(7)4(8)2-6;1-2/h12-25,36-37,40-41,48-49H,26-27H2,1-11H3,(H,50,51);1-4,7-8H;2H,1H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+;;
InChIKeyUHHPPWRTELVIGB-UAVBAISGSA-N
XLogP5.63
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.08
LogP ≤ 55.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol with MolForge

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Related Compounds

[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-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] 2,6-diaminohexanoate;tetrahydrochloride
CID 10079660
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-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] 2,6-diaminohexanoate;trihydrochloride
CID 169431461
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2-chloro-2-oxoacetyl)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] 2-chloro-2-oxoacetate
CID 101208649
(6S)-6-methoxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,4,6,6-tetramethylcyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 159023041
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-methoxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 138718206
2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(carboxymethoxy)-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]oxyacetic acid
CID 146341479
[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-(pyrrolidin-1-ium-2-carbonyloxy)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] pyrrolidin-1-ium-2-carboxylate
CID 59848563
6-methoxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,3,4-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
CID 74052315
trimethyl-[2-oxo-2-[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-[2-(trimethylazaniumyl)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]azanium dichloride
CID 25026993
2-[2-oxo-2-[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-4-(2-methyl-3-oxo-3-sulfanylpropanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]sulfanylacetic acid
CID 126688777
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-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] dimethyl phosphate
CID 10350444
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(2,6-diaminohexanoyloxy)-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-trimethylcyclohex-3-en-1-yl] 2,6-diaminohexanoate
CID 25096454

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol?
The IUPAC name of 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol (CID 142856579) is 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol.
What is the SMILES notation for 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol?
The canonical SMILES for 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol is CO.COC1CC(C)(C)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)C(O)C(O)C(=O)O)CC2(C)C)=C(C)C1=O.O=CC(O)C(O)C=O.
What is the InChIKey of 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol?
The InChIKey is UHHPPWRTELVIGB-UAVBAISGSA-N. The full InChI is InChI=1S/C45H58O9.C4H6O4.CH4O/c1-28(18-14-20-30(3)22-24-34-32(5)38(46)36(53-11)26-44(34,7)8)16-12-13-17-29(2)19-15-21-31(4)23-25-35-33(6)39(47)37(27-45(35,9)10)54-43(52)41(49)40(48)42(50)51;5-1-3(7)4(8)2-6;1-2/h12-25,36-37,40-41,48-49H,26-27H2,1-11H3,(H,50,51);1-4,7-8H;2H,1H3/b13-12+,18-14+,19-15+,24-22+,25-23+,28-16+,29-17+,30-20+,31-21+;;.
What are the key properties of 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol?
2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol has a molecular weight of 893.08 g/mol, XLogP of 5.63, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedial;2,3-dihydroxy-4-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-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;methanol is sourced from PubChem (CID 142856579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).