chempirical

Macranthoidin A

C59H96O27CAS 140360-29-81237.39 g/mol

Open in Covalent MOL file
OOOOOOOOOHOHOHOHOHOHHOOHOOHHOHOOOHOHOHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C59H96O27
Molar mass
1237.39 g/mol
Exact mass
1236.6139 Da
logP
-3.57Crippen estimate
Polar surface area
433.1 Ų
H-bond donors / acceptors
16 / 27
Rotatable bonds
14
Stereocentres
S, S, R, S, S, R, R, R, R, S, S, S, R, R, R, S, S, R, S, S, R, S, R, S, S, R, R, S, R, S, S, R, Sin SMILES atom order

Identifiers

CAS number
140360-29-8
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey
VUEGHZSQVJADCO-UGZFTLGKSA-N
InChI
InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Olean-12-en-28-oic acid, 3-[(O-β-D-glucopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl)oxy]-23-hydroxy-, 6-O-β-D-glucopyranosyl-β-D-glucopyranosyl ester, (3β,4α)-
  • Giganteaside J
  • Giganteoside J
  • 3-O-β-D-Glucopyranosyl-(1→3)-α-L-rhamnopyranosyl-(1→2)-α-L-arabinopyranosylhederagenin 28-β-D-glucopyranosyl-(1→6)-β-D-glucopyranosyl ester

Work with Macranthoidin A

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

Elsewhere

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