[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate

C32H56O5 — CID 24801245

IUPAC[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3/b24-14+,25-15+,26-18+,27-19+/t29-,30-/m1/s1
InChIKeyBKHZEULGRLICQT-AUAGCXQPSA-N
MW520.80 g/mol
LogP7.51
Rot. Bonds18

About [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate

[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate (PubChem CID 24801245) has the molecular formula C32H56O5 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
PubChem CID24801245
Molecular FormulaC32H56O5
Molecular Weight520.80 g/mol
Exact Mass520.41
IUPAC Name[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate
SMILESCC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3/b24-14+,25-15+,26-18+,27-19+/t29-,30-/m1/s1
InChIKeyBKHZEULGRLICQT-AUAGCXQPSA-N
XLogP7.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate with MolForge

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Related Compounds

(3-acetyloxy-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
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(2,3,22,23-tetrahydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraenyl) acetate
CID 74319233
[(3S,6S,7R,10R,11S,14E,18E)-2,3,6,10,11-pentahydroxy-2,6,10,15,19,23-hexamethyltetracosa-14,18,22-trien-7-yl] acetate
CID 162904726
(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 15825764
(2Z,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoic acid
CID 156580639
(2Z,6Z)-3,7,11-trimethyldodeca-2,6-diene-1,10,11-triol
CID 15378080
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
(2E,6S,7S,10E,14E,18S,19S,22E)-2,6,10,15,19,23-hexamethyltetracosa-2,10,14,22-tetraene-1,6,7,18,19,24-hexol
CID 101223934
[(3R,6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-methylidenechromen-7-yl)oxydodeca-6,10-dien-3-yl] acetate
CID 58388328
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928
[(10E)-14-(2,4-dihydroxyphenyl)-6-hydroxy-2,6,10-trimethyl-14-oxotetradeca-2,10-dien-7-yl] acetate
CID 71574037
2-(14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl)-5-methylcyclohexa-2,5-diene-1,4-dione
CID 75149545

Frequently Asked Questions

What is the IUPAC name of [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate?
The IUPAC name of [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate (CID 24801245) is [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate.
What is the SMILES notation for [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate?
The canonical SMILES for [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate is CC(=O)O[C@H](CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(C)(C)O.
What is the InChIKey of [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate?
The InChIKey is BKHZEULGRLICQT-AUAGCXQPSA-N. The full InChI is InChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3/b24-14+,25-15+,26-18+,27-19+/t29-,30-/m1/s1.
What are the key properties of [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate?
[(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate has a molecular weight of 520.80 g/mol, XLogP of 7.51, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl] acetate is sourced from PubChem (CID 24801245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).