chempirical

Isoforsythiaside

C29H36O15CAS 1177581-50-8624.59 g/mol

Open in Covalent MOL file
OOOOOHHOHOOOHOHOOHOHOHOH
AcetalAlcoholAlkeneEsterEtherPhenol

Properties

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

Identifiers

CAS number
1177581-50-8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
InChIKey
GKRBWXABVALDGQ-GCELSKRESA-N
InChI
InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)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

1 names
  • Forsythoside I

Work with Isoforsythiaside

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

Poliumoside94079-81-989 % similar Echinacoside82854-37-382 % similar Cistanoside A93236-42-175 % similar Tubuloside A112516-05-973 % similar Forsythoside B81525-13-573 % similar Calceolarioside B105471-98-570 % similar Angoroside C115909-22-370 % similar Jionoside B1120406-37-370 % similar

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

Same formula

Methylhesperidin11013-97-1 Forsythoside H1178974-85-0 Hesperidin methylchalcone24292-52-2 Verbascoside61276-17-3 Isoacteoside61303-13-7 Forsythoside A79916-77-1

Elsewhere

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