chempirical

Icariside I hydrate

C27H32O12CAS 128988-55-6548.54 g/mol

Open in Covalent MOL file
OOHOOOHOOHOOHOHOHHO
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C27H32O12
Molar mass
548.54 g/mol
Exact mass
548.1894 Da
logP
0.76Crippen estimate
Polar surface area
199.5 Ų
H-bond donors / acceptors
7 / 12
Rotatable bonds
8
Stereocentres
S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
128988-55-6
SMILES
CC(C)(CCC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChIKey
KKZRHUJZVYWXFJ-RGLOOMPQSA-N
InChI
InChI=1S/C27H32O12/c1-27(2,35)9-8-14-16(37-26-23(34)21(32)19(30)17(11-28)38-26)10-15(29)18-20(31)22(33)24(39-25(14)18)12-4-6-13(36-3)7-5-12/h4-7,10,17,19,21,23,26,28-30,32-35H,8-9,11H2,1-3H3/t17-,19-,21+,23-,26-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • Maohuoside A

Work with Icariside I hydrate

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

Icariside I56725-99-674 % similar β-Anhydroicaritin38226-86-760 % similar Icariin489-32-760 % similar Epmedin C110642-44-958 % similar Rhodiosin86831-54-157 % similar Epimedin B110623-73-955 % similar Kaempferol 7-O-glucoside16290-07-654 % similar Complanatuside116183-66-553 % similar

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

Elsewhere

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