chempirical

Diphylloside B

C38H48O19CAS 118544-18-6808.78 g/mol

Open in Covalent MOL file
OOOOOOOOHOOHOHOHHOHOHOOHOHOHOH
AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C38H48O19
Molar mass
808.78 g/mol
Exact mass
808.2790 Da
logP
-1.38Crippen estimate
Polar surface area
308.1 Ų
H-bond donors / acceptors
11 / 19
Rotatable bonds
10
Stereocentres
S, R, R, R, S, R, R, R, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
118544-18-6
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)C)O)O)O)O)O
InChIKey
ABEPLDYBWOKMCT-KUBBBFTRSA-N
InChI
InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3/t14-,15-,21+,23-,24-,25+,27+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Baohuoside V

Work with Diphylloside B

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

Epmedin C110642-44-989 % similar Icariin489-32-782 % similar Epimedin A110623-72-879 % similar Sagittatoside A118525-35-279 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-469 % similar Icariside I56725-99-665 % similar Icariside ii113558-15-964 % similar Rhodiosin86831-54-164 % similar

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

Same formula

Epimedin B110623-73-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook