[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate

C33H62O9 — CID 166527960

IUPAC[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC(CO)[C@@H](O)[C@@](O)(C(=O)CCCCCCCC)[C@@](O)(CO)C(=O)CCCCCCCC
InChIInChI=1S/C33H62O9/c1-4-7-10-13-16-19-22-28(36)32(40,26-35)33(41,29(37)23-20-17-14-11-8-5-2)31(39)27(25-34)42-30(38)24-21-18-15-12-9-6-3/h27,31,34-35,39-41H,4-26H2,1-3H3/t27?,31-,32-,33+/m1/s1
InChIKeyNJKUWAZAPNCXGJ-KMISIBDWSA-N
MW602.85 g/mol
LogP5.10
Rot. Bonds29

About [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate

[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate (PubChem CID 166527960) has the molecular formula C33H62O9 and a molecular weight of 602.85 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate
PubChem CID166527960
Molecular FormulaC33H62O9
Molecular Weight602.85 g/mol
Exact Mass602.44
IUPAC Name[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC(CO)[C@@H](O)[C@@](O)(C(=O)CCCCCCCC)[C@@](O)(CO)C(=O)CCCCCCCC
InChIInChI=1S/C33H62O9/c1-4-7-10-13-16-19-22-28(36)32(40,26-35)33(41,29(37)23-20-17-14-11-8-5-2)31(39)27(25-34)42-30(38)24-21-18-15-12-9-6-3/h27,31,34-35,39-41H,4-26H2,1-3H3/t27?,31-,32-,33+/m1/s1
InChIKeyNJKUWAZAPNCXGJ-KMISIBDWSA-N
XLogP5.10
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-1,3,4,5,6-pentahydroxy-4-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527929
[(2R,3S,4S,5R)-1,3,4,5,6-pentahydroxy-5-nonanoyl-7-oxopentadecan-2-yl] nonanoate
CID 166527916
(1-chloro-1,3-dihydroxypropan-2-yl) octadecanoate
CID 175285003
(1,3-dihydroxy-4-oxohenicosan-2-yl) hexadecanoate
CID 118906243
[(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-2,3-di(nonanoyl)-7-oxopentadecyl] nonanoate
CID 175531607
11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
(1-hydroxy-2-oxopropyl) decanoate
CID 173472783
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
15-hydroxyoctacosan-14-yl docosanoate
CID 150070052
[1-(tert-butylamino)-3-hydroxy-1-octadecanoyloxypropan-2-yl] octadecanoate
CID 175157388

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate?
The IUPAC name of [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate (CID 166527960) is [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate?
The canonical SMILES for [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate is CCCCCCCCC(=O)OC(CO)[C@@H](O)[C@@](O)(C(=O)CCCCCCCC)[C@@](O)(CO)C(=O)CCCCCCCC.
What is the InChIKey of [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate?
The InChIKey is NJKUWAZAPNCXGJ-KMISIBDWSA-N. The full InChI is InChI=1S/C33H62O9/c1-4-7-10-13-16-19-22-28(36)32(40,26-35)33(41,29(37)23-20-17-14-11-8-5-2)31(39)27(25-34)42-30(38)24-21-18-15-12-9-6-3/h27,31,34-35,39-41H,4-26H2,1-3H3/t27?,31-,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate?
[(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate has a molecular weight of 602.85 g/mol, XLogP of 5.10, 29 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-1,3,4,5-tetrahydroxy-5-(hydroxymethyl)-4-nonanoyl-6-oxotetradecan-2-yl] nonanoate is sourced from PubChem (CID 166527960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).