(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one

C35H62O8 — CID 42602585

IUPAC(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one
SMILESCCCCCCCCCC[C@]1(O)CCC[C@H](CO)OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C/C1(C)C)O3)O2
InChIInChI=1S/C35H62O8/c1-4-5-6-7-8-9-10-11-19-35(39)20-13-16-31(26-36)42-32(38)24-27(37)23-28-14-12-15-29(41-28)25-30-18-22-40-33(43-30)17-21-34(35,2)3/h17,21,27-31,33,36-37,39H,4-16,18-20,22-26H2,1-3H3/b21-17+/t27-,28+,29-,30+,31-,33+,35+/m1/s1
InChIKeyAADVIVJUOSDCHI-MTKVQNOMSA-N
MW610.87 g/mol
LogP6.52
Rot. Bonds10

About (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one

(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one (PubChem CID 42602585) has the molecular formula C35H62O8 and a molecular weight of 610.87 g/mol. Its IUPAC name is (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one.

Molecular Properties

Compound Name(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one
PubChem CID42602585
Molecular FormulaC35H62O8
Molecular Weight610.87 g/mol
Exact Mass610.44
IUPAC Name(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one
SMILESCCCCCCCCCC[C@]1(O)CCC[C@H](CO)OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C/C1(C)C)O3)O2
InChIInChI=1S/C35H62O8/c1-4-5-6-7-8-9-10-11-19-35(39)20-13-16-31(26-36)42-32(38)24-27(37)23-28-14-12-15-29(41-28)25-30-18-22-40-33(43-30)17-21-34(35,2)3/h17,21,27-31,33,36-37,39H,4-16,18-20,22-26H2,1-3H3/b21-17+/t27-,28+,29-,30+,31-,33+,35+/m1/s1
InChIKeyAADVIVJUOSDCHI-MTKVQNOMSA-N
XLogP6.52
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one?
The IUPAC name of (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one (CID 42602585) is (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one.
What is the SMILES notation for (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one?
The canonical SMILES for (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one is CCCCCCCCCC[C@]1(O)CCC[C@H](CO)OC(=O)C[C@H](O)C[C@@H]2CCC[C@H](C[C@@H]3CCO[C@H](/C=C/C1(C)C)O3)O2.
What is the InChIKey of (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one?
The InChIKey is AADVIVJUOSDCHI-MTKVQNOMSA-N. The full InChI is InChI=1S/C35H62O8/c1-4-5-6-7-8-9-10-11-19-35(39)20-13-16-31(26-36)42-32(38)24-27(37)23-28-14-12-15-29(41-28)25-30-18-22-40-33(43-30)17-21-34(35,2)3/h17,21,27-31,33,36-37,39H,4-16,18-20,22-26H2,1-3H3/b21-17+/t27-,28+,29-,30+,31-,33+,35+/m1/s1.
What are the key properties of (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one?
(1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one has a molecular weight of 610.87 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8E,11S,15R,19R,21S)-11-decyl-11,19-dihydroxy-15-(hydroxymethyl)-10,10-dimethyl-6,16,25,26-tetraoxatricyclo[19.3.1.13,7]hexacos-8-en-17-one is sourced from PubChem (CID 42602585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).