chempirical

Tubeimoside I

C63H98O29CAS 102040-03-91319.45 g/mol

Open in Covalent MOL file
OOOHOHOOOOHOOOHOHHOOOOOOHOOOOHOHOOHHOHOOHHO
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C63H98O29
Molar mass
1319.45 g/mol
Exact mass
1318.6194 Da
logP
-2.68Crippen estimate
Polar surface area
445.2 Ų
H-bond donors / acceptors
14 / 29
Rotatable bonds
4
Stereocentres
S, S, R, S, S, S, S, S, S, R, S, R, R, R, S, S, R, S, S, S, S, S, S, R, S, R, R, R, R, R, R, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
102040-03-9
SMILES
C[C@@H]1O[C@H]2O[C@H]3[C@@H](OC[C@H](O)[C@@H]3O)OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4
InChIKey
MCPFEAJYKIXPQF-QXJNFEKOSA-N
InChI
InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32+,33-,34+,35-,38-,39-,40+,41-,42-,43+,44+,45+,46-,47-,48+,49+,50-,51-,52-,53-,54-,55-,58-,59-,60-,61+,62+,63-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Olean-12-en-28-oic acid, 3-[[2-O-[4-O-[(3S)-4-carboxy-3-hydroxy-3-methyl-1-oxobutyl]-α-L-arabinopyranosyl]-β-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl) ester, intramol. 4′′(3)→4′′(28)-ester, (2β,3β,4α)-
  • Olean-12-en-28-oic acid, 3-[[2-O-[4-O-(4-carboxy-3-hydroxy-3-methyl-1-oxobutyl)-α-L-arabinopyranosyl]-β-D-glucopyranosyl]oxy]-2,23-dihydroxy-, 28-(O-β-D-xylopyranosyl-(1→3)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl) ester, intramol. ester, [2β,3β(S),4α]-
  • Lobatoside H
  • Tubeimoside A
  • Tuberimoside 1
  • Tubeimoside 1

Work with Tubeimoside 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

Macranthoidin A140360-29-870 % similar Hederacoside C14216-03-669 % similar Raddeanoside R8124961-61-166 % similar Asperosaponin vi39524-08-865 % similar Hederasaponin B36284-77-264 % similar Kalopanax saponin H128730-82-562 % similar Gypsoside15588-68-861 % similar 28-β-D-Glucopyranosyl 29-methyl (2β,3β,4α,20β)-3-[(4-O-β-D-glucopyranosyl-β-D-xylopyranosyl)oxy]-2,23-dihydroxyolean-12-ene-28,29-dioate66656-92-661 % similar

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

Elsewhere

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