chempirical

Isoacteoside

C29H36O15CAS 61303-13-7624.59 g/mol

Open in Covalent MOL file
OOOHOOHHOOOOHOOHHOOHOHHO
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

Molecular formula
C29H36O15
Molar mass
624.59 g/mol
Exact mass
624.2054 Da
Melting point
134–135 °C
logP
-1.02Crippen estimate
Polar surface area
245.3 Ų
H-bond donors / acceptors
9 / 15
Rotatable bonds
10
Stereocentres
S, S, S, R, R, R, R, R, R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
61303-13-7
SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey
FNMHEHXNBNCPCI-QEOJJFGVSA-N
InChI
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
  • β-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-α-L-mannopyranosyl)-, 6-[3-(3,4-dihydroxyphenyl)-2-propenoate], (E)-
  • Isoverbascoside
  • Isoacteoside A

Work with Isoacteoside

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

Poliumoside94079-81-980 % similar Calceolarioside B105471-98-579 % similar Echinacoside82854-37-374 % similar Cistanoside A93236-42-168 % similar Tubuloside A112516-05-967 % similar Forsythoside B81525-13-566 % similar Plantamajoside104777-68-665 % similar Angoroside C115909-22-363 % similar

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

Same formula

Methylhesperidin11013-97-1 Isoforsythiaside1177581-50-8 Forsythoside H1178974-85-0 Hesperidin methylchalcone24292-52-2 Verbascoside61276-17-3 Forsythoside A79916-77-1

Elsewhere

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