chempirical

Siamenoside I

C54H92O24CAS 126105-12-21125.31 g/mol

Open in Covalent MOL file
OOOOOHHOOHOHHOOHOOHOOHOHOHOHOOOHOHHOHOOH
AcetalAlcoholAlkeneEther

Properties

Molecular formula
C54H92O24
Molar mass
1125.31 g/mol
Exact mass
1124.5979 Da
logP
-3.23Crippen estimate
Polar surface area
397.5 Ų
H-bond donors / acceptors
16 / 24
Rotatable bonds
17
Stereocentres
R, R, S, R, R, R, S, S, R, S, S, R, S, R, S, S, R, R, S, S, R, S, R, R, S, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
126105-12-2
SMILES
C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C
InChIKey
XJIPREFALCDWRQ-UYQGGQRHSA-N
InChI
InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1

Weigh it out

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

Names and synonyms

2 names
  • β-D-Glucopyranoside, (3β,9β,10α,11α,24R)-3-(β-D-glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-
  • (3β,9β,10α,11α,24R)-3-(β-D-Glucopyranosyloxy)-11,25-dihydroxy-9-methyl-19-norlanost-5-en-24-yl O-β-D-glucopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→6)]-β-D-glucopyranoside

Work with Siamenoside I

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

Neomogroside89590-98-7100 % similar Mogroside III-E88901-37-593 % similar Ginsenoside rc11021-14-041 % similar Ginsenoside rb141753-43-941 % similar Raddeanoside R8124961-61-141 % similar Hederacolchiside A1106577-39-341 % similar Pulsatilla saponin D68027-15-640 % similar Scabioside C17233-22-640 % similar

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

Elsewhere

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