Hederacolchiside A1

C47H76O16CAS 106577-39-3897.11 g/mol

Open in Covalent MOL file
OOOOOHOOOHOHOOHOHHOOHOHHO
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

Hazards

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

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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

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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 Scabioside C17233-22-676 % similar α-Hederin27013-91-874 % similar Dipsacoside B33289-85-972 % similar Saikosaponin F62687-63-269 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Raddeanin A89412-79-3

Elsewhere

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