chempirical

Hederacolchiside A1

C47H76O16CAS 106577-39-3897.11 g/mol

Open in Covalent MOL file
OOOOOHOOOOHOHOHOHHOHOHOHO
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C47H76O16
Molar mass
897.11 g/mol
Exact mass
896.5133 Da
Melting point
253–255 °C
logP
2.37Crippen estimate
Polar surface area
254.5 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
8
Stereocentres
S, S, R, S, S, R, R, S, S, S, R, R, S, S, R, S, S, R, S, R, R, Rin SMILES atom order

Identifiers

CAS number
106577-39-3
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)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
FYSAXYBPXKLMJO-IFECXJOTSA-N
InChI
InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1

Weigh it out

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

Names and synonyms

5 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]-, (3β)-
  • (3β)-3-[(O-6-Deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranosyl)oxy]olean-12-en-28-oic acid
  • Oleanolic acid-3-O-α-L-rhamnopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->4)]-α-L-arabinopyranoside
  • Raddeanoside R13
  • Oleanolic acid 3-O-α-L-rhamnopyranosyl-(1→2)-[β-D-glucopyranosyl-(1→4)]-α-L-arabinopyranoside

Work with Hederacolchiside A1

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

Pulsatilla saponin D68027-15-689 % similar Kalopanax saponin H128730-82-578 % similar Raddeanoside R8124961-61-178 % similar Hederasaponin B36284-77-277 % similar α-Hederin27013-91-874 % similar Macranthoidin A140360-29-869 % similar Hederacoside C14216-03-669 % similar Calenduloside E26020-14-468 % similar

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

Same formula

Raddeanin A89412-79-3

Elsewhere

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