chempirical

Asperosaponin vi

C47H76O18CAS 39524-08-8929.11 g/mol

Open in Covalent MOL file
OOOOOHOHOHOOHHOOHOHOOOHHOHOOH
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C47H76O18
Molar mass
929.11 g/mol
Exact mass
928.5032 Da
Melting point
234–235 °C
logP
-0.25Crippen estimate
Polar surface area
295.0 Ų
H-bond donors / acceptors
11 / 18
Rotatable bonds
9
Stereocentres
S, S, R, R, R, S, S, R, S, S, R, S, R, R, S, S, S, S, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
39524-08-8
SMILES
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
CCRXMHCQWYVXTE-HMRSNRLKSA-N
InChI
InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Olean-12-en-28-oic acid, 3-(α-L-arabinopyranosyloxy)-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)-
  • Akebia saponin D
  • Tauroside st-G0-1
  • Hederagenin 3-O-α-L-arabinopyranosyl-28-β-D-glucopyranosyl(1→6)-β-D-glucopyranoside
  • 3-O-α-L-Arabinopyranosylhederagenin 28-O-β-D-glucopyranosyl-(1→6)-β-D-glucopyranoside
  • Leiyemudanoside A

Work with Asperosaponin vi

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

Macranthoidin A140360-29-885 % similar Hederacoside C14216-03-683 % similar Raddeanoside R8124961-61-174 % similar Hederasaponin B36284-77-274 % similar Kalopanax saponin H128730-82-571 % similar Pulsatilla saponin D68027-15-670 % similar Chikusetsusaponin iva51415-02-269 % similar 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate66656-92-668 % similar

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

Elsewhere

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