20(R)-Notoginsenoside R2

C₄₁H₇₀O₁₃CAS 948046-15-9771.00 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ether

Properties

Molecular formula: C₄₁H₇₀O₁₃
Molar mass: 771.00 g/mol
Exact mass: 770.4816 Da
logP: 1.76Crippen estimate
Polar surface area: 219.0 Å²
H-bond donors / acceptors: 9 / 13
Rotatable bonds: 9
Stereocentres: R, S, R, R, R, R, R, S, R, R, S, R, R, S, S, R, S, R, 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

948046-15-9

SMILES

CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C

InChIKey

FNIRVWPHRMMRQI-RFMRREALSA-N

InChI

InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41+/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C41H71O13 771.4889

[M + Na]+

[M + Na]+ Calcd for C41H70NaO13 793.4709

[M − H]−

[M − H]− Calcd for C41H69O13 769.4744

Elemental analysis

Anal. Calcd for C41H70O13: C, 63.87; H, 9.15.