[2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate

C42H78O10 — CID 175531607

IUPAC[2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(O)(C(=O)CCCCCCCC)C(O)(C(=O)CCCCCCCC)C(O)C(O)C(O)C(=O)CCCCCCCC
InChIInChI=1S/C42H78O10/c1-5-9-13-17-21-25-29-34(43)38(47)39(48)40(49)42(51,36(45)31-27-23-19-15-11-7-3)41(50,35(44)30-26-22-18-14-10-6-2)33-52-37(46)32-28-24-20-16-12-8-4/h38-40,47-51H,5-33H2,1-4H3
InChIKeyZBLOHKIWIHOOPF-UHFFFAOYSA-N
MW743.08 g/mol
LogP7.78
Rot. Bonds37

About [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate

[2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate (PubChem CID 175531607) has the molecular formula C42H78O10 and a molecular weight of 743.08 g/mol. Its IUPAC name is [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate.

Molecular Properties

Compound Name[2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate
PubChem CID175531607
Molecular FormulaC42H78O10
Molecular Weight743.08 g/mol
Exact Mass742.56
IUPAC Name[2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate
SMILESCCCCCCCCC(=O)OCC(O)(C(=O)CCCCCCCC)C(O)(C(=O)CCCCCCCC)C(O)C(O)C(O)C(=O)CCCCCCCC
InChIInChI=1S/C42H78O10/c1-5-9-13-17-21-25-29-34(43)38(47)39(48)40(49)42(51,36(45)31-27-23-19-15-11-7-3)41(50,35(44)30-26-22-18-14-10-6-2)33-52-37(46)32-28-24-20-16-12-8-4/h38-40,47-51H,5-33H2,1-4H3
InChIKeyZBLOHKIWIHOOPF-UHFFFAOYSA-N
XLogP7.78
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.08
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate with MolForge

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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
[2,3,4,5,6-pentahydroxy-4,5-di(nonanoyl)-7-oxopentadecyl] nonanoate
CID 175531583
[2,3,4-trihydroxy-4-(hydroxymethyl)-2,3-di(nonanoyl)-5-oxotridecyl] nonanoate
CID 175531608
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819
[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate
CID 166527960
[(2R,3R,4R,5S)-1,3,4,5,6-pentahydroxy-4-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527929
[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-nonanoyloxypropyl) decanoate
CID 123293931
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate?
The IUPAC name of [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate (CID 175531607) is [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate.
What is the SMILES notation for [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate?
The canonical SMILES for [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate is CCCCCCCCC(=O)OCC(O)(C(=O)CCCCCCCC)C(O)(C(=O)CCCCCCCC)C(O)C(O)C(O)C(=O)CCCCCCCC.
What is the InChIKey of [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate?
The InChIKey is ZBLOHKIWIHOOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O10/c1-5-9-13-17-21-25-29-34(43)38(47)39(48)40(49)42(51,36(45)31-27-23-19-15-11-7-3)41(50,35(44)30-26-22-18-14-10-6-2)33-52-37(46)32-28-24-20-16-12-8-4/h38-40,47-51H,5-33H2,1-4H3.
What are the key properties of [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate?
[2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate has a molecular weight of 743.08 g/mol, XLogP of 7.78, 37 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentahydroxy-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate is sourced from PubChem (CID 175531607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).