chempirical

Lactonic sophorolipid

C34H56O14CAS 148409-20-5688.81 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C34H56O14
Molar mass
688.81 g/mol
Exact mass
688.3670 Da
logP
2.35Crippen estimate
Polar surface area
196.7 Ų
H-bond donors / acceptors
4 / 14
Rotatable bonds
4
Stereocentres
S, S, R, S, R, R, R, S, S, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Identifiers

CAS number
148409-20-5
SMILES
C[C@H]1CCCCCC/C=C\CCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O1)COC(=O)C)O)O)COC(=O)C
InChIKey
OGTXYHUVJIPSDT-GNUCGHNBSA-N
InChI
InChI=1S/C34H56O14/c1-21-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-26(37)47-31-25(20-43-23(3)36)46-33(30(41)29(31)40)48-32-28(39)27(38)24(19-42-22(2)35)45-34(32)44-21/h4-5,21,24-25,27-34,38-41H,6-20H2,1-3H3/b5-4-/t21-,24+,25+,27+,28-,29+,30+,31+,32+,33-,34+/m0/s1

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Type any one amount. The others follow from the molar mass.

Work with Lactonic sophorolipid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3,4,6-Tetra-O-acetyl-β-D-mannopyranose18968-05-344 % similar Peg 120 methyl glucose dioleate86893-19-841 % similar Octaacetyl-β-maltose22352-19-840 % similar α-D-Cellobiose octaacetate5346-90-740 % similar Propylene glycol dioleate105-62-439 % similar Penta-O-acetyl-α-D-galactopyranose4163-59-138 % similar β-D-Galactose pentaacetate4163-60-438 % similar α-D-Mannose pentaacetate4163-65-938 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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