[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate

C37H69NO6 — CID 90131833

IUPAC[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate
SMILESCCCCCCCC/C=C/CC(C)(C)C(=O)N[C@@H](CO)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C37H69NO6/c1-7-9-11-13-15-17-18-19-20-22-24-26-28-34(43-31(3)40)35(44-32(4)41)33(30-39)38-36(42)37(5,6)29-27-25-23-21-16-14-12-10-8-2/h25,27,33-35,39H,7-24,26,28-30H2,1-6H3,(H,38,42)/b27-25+/t33-,34+,35-/m0/s1
InChIKeyGXNMKRULAIDCFX-ZPKLDSGLSA-N
MW623.96 g/mol
LogP9.14
Rot. Bonds29

About [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate

[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate (PubChem CID 90131833) has the molecular formula C37H69NO6 and a molecular weight of 623.96 g/mol. Its IUPAC name is [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate
PubChem CID90131833
Molecular FormulaC37H69NO6
Molecular Weight623.96 g/mol
Exact Mass623.51
IUPAC Name[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate
SMILESCCCCCCCC/C=C/CC(C)(C)C(=O)N[C@@H](CO)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C37H69NO6/c1-7-9-11-13-15-17-18-19-20-22-24-26-28-34(43-31(3)40)35(44-32(4)41)33(30-39)38-36(42)37(5,6)29-27-25-23-21-16-14-12-10-8-2/h25,27,33-35,39H,7-24,26,28-30H2,1-6H3,(H,38,42)/b27-25+/t33-,34+,35-/m0/s1
InChIKeyGXNMKRULAIDCFX-ZPKLDSGLSA-N
XLogP9.14
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.96
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
CID 99651045
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate
CID 162981910
(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
CID 123549302
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
CID 154288709
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
1-fluorohexadec-11-enyl acetate
CID 173348384

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate?
The IUPAC name of [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate (CID 90131833) is [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate.
What is the SMILES notation for [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate?
The canonical SMILES for [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate is CCCCCCCC/C=C/CC(C)(C)C(=O)N[C@@H](CO)[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate?
The InChIKey is GXNMKRULAIDCFX-ZPKLDSGLSA-N. The full InChI is InChI=1S/C37H69NO6/c1-7-9-11-13-15-17-18-19-20-22-24-26-28-34(43-31(3)40)35(44-32(4)41)33(30-39)38-36(42)37(5,6)29-27-25-23-21-16-14-12-10-8-2/h25,27,33-35,39H,7-24,26,28-30H2,1-6H3,(H,38,42)/b27-25+/t33-,34+,35-/m0/s1.
What are the key properties of [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate?
[(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate has a molecular weight of 623.96 g/mol, XLogP of 9.14, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3-acetyloxy-2-[[(E)-2,2-dimethyltridec-4-enoyl]amino]-1-hydroxyoctadecan-4-yl] acetate is sourced from PubChem (CID 90131833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).