chempirical

Sagittatoside A

C33H40O15CAS 118525-35-2676.67 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEtherPhenol

Properties

Molecular formula
C33H40O15
Molar mass
676.67 g/mol
Exact mass
676.2367 Da
logP
0.42Crippen estimate
Polar surface area
238.2 Ų
H-bond donors / acceptors
8 / 15
Rotatable bonds
9
Stereocentres
S, R, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
118525-35-2
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChIKey
COHHGQPQHHUMDG-WVQJJEIESA-N
InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+,32-,33-/m0/s1

Weigh it out

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

Work with Sagittatoside A

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 C110642-44-990 % similar Epimedin A110623-72-884 % similar Icariside ii113558-15-982 % similar Epimedin B110623-73-980 % similar Sagittatoside B118525-36-379 % similar Diphylloside B118544-18-679 % similar Icariside I56725-99-666 % similar Kaempferol 3-O-sophoroside 7-O-rhamnoside93098-79-462 % similar

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

Same formula

Icariin489-32-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook