chempirical

Coreoside B

C25H36O12CAS 1580464-83-0528.55 g/mol

Open in Covalent MOL file
OOOOHOOHOHOHOHOHOHOH
AcetalAlcoholAlkeneAlkyneEther

Properties

Molecular formula
C25H36O12
Molar mass
528.55 g/mol
Exact mass
528.2207 Da
logP
-3.09Crippen estimate
Polar surface area
198.8 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
11
Stereocentres
S, S, R, S, R, S, S, R, Rin SMILES atom order
Double bonds
E, EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1580464-83-0
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(CC/C=C/C#CC#C/C=C/CO)CCO)CO)O)O)O)O)O
InChIKey
DJUIHAHXAHDXGQ-PABXJNOPSA-N
InChI
InChI=1S/C25H36O12/c26-12-9-7-5-3-1-2-4-6-8-10-16(11-13-27)35-25-23(21(32)20(31)18(14-28)36-25)37-24-22(33)19(30)17(29)15-34-24/h4,6-7,9,16-33H,8,10-15H2/b6-4+,9-7+/t16?,17-,18+,19-,20+,21-,22+,23+,24-,25+/m0/s1

Weigh it out

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

Work with Coreoside 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

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook