chempirical

Pulsatilla saponin D

C47H76O17CAS 68027-15-6913.11 g/mol

Open in Covalent MOL file
OOOOOHOHOOOOHOHHOHOOHOHOHHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C47H76O17
Molar mass
913.11 g/mol
Exact mass
912.5083 Da
Melting point
239–241 °C
logP
1.35Crippen estimate
Polar surface area
274.8 Ų
H-bond donors / acceptors
10 / 16
Rotatable bonds
9
Stereocentres
S, S, R, S, S, R, R, R, R, S, S, S, R, S, S, R, S, S, R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
68027-15-6
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
SOLICHUQXFAOEP-YDIXZRNLSA-N
InChI
InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,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

8 names
  • Olean-12-en-28-oic acid, 3-[[O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl]oxy]-23-hydroxy-, (3β,4α)-
  • (3β,4α)-3-[[O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl]oxy]-23-hydroxyolean-12-en-28-oic acid
  • Hederagenin 3-O-α-L-rhamnopyranosyl-(1 → 2)-[β-D-glucopyranosyl-(1 → 4)]-α-L-arabinopyranoside
  • Hederacolchiside A
  • SB 365
  • Hederagenin 3-O-[β-D-glucopyranosyl(1→4)-[α-L-rhamnopyranosyl(1→2)]]-α-L-arabinopyranoside
  • 3β-[(O-β-D-Glucopyranosyl-(1→4)-O-[α-L-rhamnopyranosyl-(1→2)]-α-L-arabinopyranosyl)oxy]-23-hydroxyolean-12-en-28-oic acid
  • Pulchinenoside B3

Work with Pulsatilla saponin D

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

Hederacolchiside A1106577-39-389 % similar α-Hederin27013-91-884 % similar Raddeanin A89412-79-380 % similar Macranthoidin A140360-29-878 % similar Hederacoside C14216-03-678 % similar Asperosaponin vi39524-08-870 % similar Raddeanoside R8124961-61-169 % similar Hederasaponin B36284-77-269 % similar

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

Same formula

Kalopanax saponin H128730-82-5

Elsewhere

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