chempirical

Pedunculoside

C36H58O10CAS 42719-32-4650.85 g/mol

Open in Covalent MOL file
OHOHOHOOOOHHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C36H58O10
Molar mass
650.85 g/mol
Exact mass
650.4030 Da
logP
2.44Crippen estimate
Polar surface area
177.1 Ų
H-bond donors / acceptors
7 / 10
Rotatable bonds
4
Stereocentres
R, S, S, R, R, R, R, S, R, S, R, S, R, S, S, Rin SMILES atom 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
42719-32-4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChIKey
LARPFJIXBULVPK-FBAXZNBGSA-N
InChI
InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1

Weigh it out

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

Work with Pedunculoside

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

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

Same formula

Kajiichigoside F195298-47-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook