[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate

C57H78O14 — CID 160836869

IUPAC[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate
SMILESC=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C(O)C(O)C(O)CO)CC1(C)C.C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C31H44O10.C26H34O4/c1-7-9-19(2)10-8-11-20(3)12-13-22-21(4)28(37)25(16-31(22,5)6)41-27(36)15-14-26(35)40-18-24(34)30(39)29(38)23(33)17-32;1-8-10-18(2)11-9-12-19(3)13-15-22-21(5)25(29)23(17-26(22,6)7)30-24(28)16-14-20(4)27/h7-13,23-25,29-30,32-34,38-39H,1,14-18H2,2-6H3;8-13,15,23H,1,14,16-17H2,2-7H3/b10-8+,13-12+,19-9+,20-11+;11-9+,15-13+,18-10+,19-12+
InChIKeySHNDJNKMANZKPH-KJGVLUEZSA-N
MW987.24 g/mol
LogP7.94
Rot. Bonds24

About [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate

[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate (PubChem CID 160836869) has the molecular formula C57H78O14 and a molecular weight of 987.24 g/mol. Its IUPAC name is [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate.

Molecular Properties

Compound Name[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate
PubChem CID160836869
Molecular FormulaC57H78O14
Molecular Weight987.24 g/mol
Exact Mass986.54
IUPAC Name[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate
SMILESC=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C(O)C(O)C(O)CO)CC1(C)C.C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C
InChIInChI=1S/C31H44O10.C26H34O4/c1-7-9-19(2)10-8-11-20(3)12-13-22-21(4)28(37)25(16-31(22,5)6)41-27(36)15-14-26(35)40-18-24(34)30(39)29(38)23(33)17-32;1-8-10-18(2)11-9-12-19(3)13-15-22-21(5)25(29)23(17-26(22,6)7)30-24(28)16-14-20(4)27/h7-13,23-25,29-30,32-34,38-39H,1,14-18H2,2-6H3;8-13,15,23H,1,14,16-17H2,2-7H3/b10-8+,13-12+,19-9+,20-11+;11-9+,15-13+,18-10+,19-12+
InChIKeySHNDJNKMANZKPH-KJGVLUEZSA-N
XLogP7.94
TPSA231.26 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.24
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
2,3,4,5,6-pentahydroxyhexyl [3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] carbonate
CID 91086219
1-O-(2,3,4,5-tetrahydroxyheptyl) 4-O-[3,5,5-trimethyl-2-oxo-4-[(E)-prop-1-enyl]cyclohex-3-en-1-yl] butanedioate
CID 59993082
[3,5,5-trimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate
CID 59644580
[4-oxo-4-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-(4-nitroso-4-oxobutanoyl)oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutanoyl]oxyazanium
CID 163636439
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-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] 4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutanoate;ethanol
CID 142856426
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
[3,5,5-trimethyl-4-(3-methylhepta-1,3,5-trienyl)-2-oxocyclohex-3-en-1-yl] 4-hydroxybutanoate
CID 72650022
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

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate?
The IUPAC name of [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate (CID 160836869) is [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate.
What is the SMILES notation for [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate?
The canonical SMILES for [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate is C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(=O)OCC(O)C(O)C(O)C(O)CO)CC1(C)C.C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CCC(C)=O)CC1(C)C.
What is the InChIKey of [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate?
The InChIKey is SHNDJNKMANZKPH-KJGVLUEZSA-N. The full InChI is InChI=1S/C31H44O10.C26H34O4/c1-7-9-19(2)10-8-11-20(3)12-13-22-21(4)28(37)25(16-31(22,5)6)41-27(36)15-14-26(35)40-18-24(34)30(39)29(38)23(33)17-32;1-8-10-18(2)11-9-12-19(3)13-15-22-21(5)25(29)23(17-26(22,6)7)30-24(28)16-14-20(4)27/h7-13,23-25,29-30,32-34,38-39H,1,14-18H2,2-6H3;8-13,15,23H,1,14,16-17H2,2-7H3/b10-8+,13-12+,19-9+,20-11+;11-9+,15-13+,18-10+,19-12+.
What are the key properties of [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate?
[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate has a molecular weight of 987.24 g/mol, XLogP of 7.94, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 4-oxopentanoate;4-O-[4-[(1E,3E,5E,7E)-3,7-dimethyldeca-1,3,5,7,9-pentaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl] 1-O-(2,3,4,5,6-pentahydroxyhexyl) butanedioate is sourced from PubChem (CID 160836869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).