chempirical

Alcesefoliside

C33H40O20CAS 124151-38-8756.66 g/mol

Open in Covalent MOL file
OOOOOOHOOHHOOHOOHOHOOHHOHOOHOHOH
AcetalAlcoholEtherPhenol

Properties

Molecular formula
C33H40O20
Molar mass
756.66 g/mol
Exact mass
756.2113 Da
logP
-2.84Crippen estimate
Polar surface area
328.4 Ų
H-bond donors / acceptors
12 / 20
Rotatable bonds
8
Stereocentres
S, R, R, R, R, R, R, S, R, S, S, R, R, R, Sin SMILES atom order

Identifiers

CAS number
124151-38-8
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)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
InChIKey
HKNBJSRIYRDSLB-MIORVHIISA-N
InChI
InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1

Weigh it out

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

Work with Alcesefoliside

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

Rutin153-18-490 % similar Clitorin55804-74-589 % similar Typhaneoside104472-68-687 % similar Kaempferol 3-O-rutinoside17650-84-980 % similar Narcissin604-80-878 % similar Quercitrin522-12-376 % similar Quercetin 3-O-sophoroside18609-17-176 % similar Isorhamnetin 3-O-neohesperidoside55033-90-476 % similar

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

Same formula

Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook