chempirical

Soyasaponin ab

C67H104O33CAS 118194-13-11437.54 g/mol

Open in Covalent MOL file
OOOOOHOHOOOOHOOHOHOOOHOHOHOOOHOHHOHOOHOHOOOOOOO
AcetalAlcoholAlkeneCarboxylic acidEsterEther

Properties

Molecular formula
C67H104O33
Molar mass
1437.54 g/mol
Exact mass
1436.6460 Da
Melting point
253–256 °C
logP
-2.78Crippen estimate
Polar surface area
497.8 Ų
H-bond donors / acceptors
14 / 32
Rotatable bonds
19
Stereocentres
R, S, S, R, S, S, R, S, R, R, S, R, S, S, S, R, S, R, R, S, R, S, R, S, S, R, S, R, R, S, R, S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
118194-13-1
SMILES
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey
YZNCIXVBVQRGQN-YUTHWCJWSA-N
InChI
InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1

Weigh it out

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

Names and synonyms

2 names
  • β-D-Glucopyranosiduronic acid, (3β,4β,21β,22β)-21,23-dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-
  • (3β,4β,21β,22β)-21,23-Dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)-α-L-arabinopyranosyl]oxy]olean-12-en-3-yl O-β-D-glucopyranosyl-(1→2)-O-β-D-galactopyranosyl-(1→2)-β-D-glucopyranosiduronic acid

Work with Soyasaponin ab

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

Soyasaponin aa117230-33-892 % similar Soyasaponin ba114590-20-465 % similar Sodium escinate20977-05-362 % similar Soyasaponin I51330-27-962 % similar (3Beta,4beta,16alpha,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid219944-39-560 % similar Isoescin ib219944-46-460 % similar Aescin ia(sh)123748-68-557 % similar Escin ib26339-90-257 % similar

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

Elsewhere

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