4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

C40H52O3 — CID 101423920

IUPAC4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O)C1
InChIInChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+
InChIKeyUZPCBWJIJGGVKL-NPTDOSJDSA-N
MW580.85 g/mol
LogP8.41
Rot. Bonds6

About 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (PubChem CID 101423920) has the molecular formula C40H52O3 and a molecular weight of 580.85 g/mol. Its IUPAC name is 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
PubChem CID101423920
Molecular FormulaC40H52O3
Molecular Weight580.85 g/mol
Exact Mass580.39
IUPAC Name4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O)C1
InChIInChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+
InChIKeyUZPCBWJIJGGVKL-NPTDOSJDSA-N
XLogP8.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 58.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol with MolForge

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Related Compounds

1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 14034165
3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]cyclohex-3-en-1-ol
CID 163041228
(6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 101038553
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol
CID 131752235
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14-heptaen-16-yn-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CID 101206558
(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
CID 162912290
3-[(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-3,4,4-trimethylcyclopentan-1-one
CID 5380121
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 14409074
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene
CID 162933515
4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 172848870
(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
CID 6473796
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethylicosa-1,3,5,7,9,11,13,15,17-nonaen-19-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
CID 11330803

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
The IUPAC name of 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol (CID 101423920) is 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol.
What is the SMILES notation for 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
The canonical SMILES for 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol is CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)C(O)C(O)CC2(C)C)C(C)(C)CC(O)C1.
What is the InChIKey of 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
The InChIKey is UZPCBWJIJGGVKL-NPTDOSJDSA-N. The full InChI is InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+.
What are the key properties of 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol?
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol has a molecular weight of 580.85 g/mol, XLogP of 8.41, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol is sourced from PubChem (CID 101423920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).