chempirical

Scabioside C

C41H66O13CAS 17233-22-6766.97 g/mol

Open in Covalent MOL file
OOHOHOOOOOHHOHOHOHOOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C41H66O13
Molar mass
766.97 g/mol
Exact mass
766.4503 Da
logP
2.49Crippen estimate
Polar surface area
215.8 Ų
H-bond donors / acceptors
8 / 12
Rotatable bonds
7
Stereocentres
R, S, R, R, R, R, S, S, S, S, R, R, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
17233-22-6
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
InChIKey
KAYMPWXMHIUNGC-XFZWHKAKSA-N
InChI
InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)54-33-31(47)29(45)24(19-51-33)53-34-32(48)30(46)28(44)23(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1

Weigh it out

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

Work with Scabioside C

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

Ziyuglycoside I35286-58-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook