[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate

C41H76O9 — CID 175531608

IUPAC[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(O)(C(=O)CCCCCCCC)C(O)(C(=O)CCCCCCCC)C(O)(CO)C(=O)CCCCCCCC
InChIInChI=1S/C41H76O9/c1-5-9-13-17-21-25-29-35(43)39(47,33-42)41(49,37(45)31-27-23-19-15-11-7-3)40(48,36(44)30-26-22-18-14-10-6-2)34-50-38(46)32-28-24-20-16-12-8-4/h42,47-49H,5-34H2,1-4H3
InChIKeyIMOQKRGFRANCPD-UHFFFAOYSA-N
MW713.05 g/mol
LogP8.42
Rot. Bonds36

About [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate

[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate (PubChem CID 175531608) has the molecular formula C41H76O9 and a molecular weight of 713.05 g/mol. Its IUPAC name is [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate.

Molecular Properties

Compound Name[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate
PubChem CID175531608
Molecular FormulaC41H76O9
Molecular Weight713.05 g/mol
Exact Mass712.55
IUPAC Name[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(O)(C(=O)CCCCCCCC)C(O)(C(=O)CCCCCCCC)C(O)(CO)C(=O)CCCCCCCC
InChIInChI=1S/C41H76O9/c1-5-9-13-17-21-25-29-35(43)39(47,33-42)41(49,37(45)31-27-23-19-15-11-7-3)40(48,36(44)30-26-22-18-14-10-6-2)34-50-38(46)32-28-24-20-16-12-8-4/h42,47-49H,5-34H2,1-4H3
InChIKeyIMOQKRGFRANCPD-UHFFFAOYSA-N
XLogP8.42
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.05
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-2,3-di(nonanoyl)-6-oxotetradecyl] nonanoate
CID 166527972
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008

Frequently Asked Questions

What is the IUPAC name of [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate?
The IUPAC name of [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate (CID 175531608) is [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate.
What is the SMILES notation for [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate?
The canonical SMILES for [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate is CCCCCCCCC(=O)OCC(O)(C(=O)CCCCCCCC)C(O)(C(=O)CCCCCCCC)C(O)(CO)C(=O)CCCCCCCC.
What is the InChIKey of [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate?
The InChIKey is IMOQKRGFRANCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O9/c1-5-9-13-17-21-25-29-35(43)39(47,33-42)41(49,37(45)31-27-23-19-15-11-7-3)40(48,36(44)30-26-22-18-14-10-6-2)34-50-38(46)32-28-24-20-16-12-8-4/h42,47-49H,5-34H2,1-4H3.
What are the key properties of [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate?
[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate has a molecular weight of 713.05 g/mol, XLogP of 8.42, 36 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate is sourced from PubChem (CID 175531608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).