chempirical

Platycodin D

C57H92O28CAS 58479-68-81225.34 g/mol

Open in Covalent MOL file
OOOOOHOOOHOHOHOHHOOHHOOHOHOOHHOOOHOOOHOHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C57H92O28
Molar mass
1225.34 g/mol
Exact mass
1224.5775 Da
logP
-5.38Crippen estimate
Polar surface area
453.3 Ų
H-bond donors / acceptors
17 / 28
Rotatable bonds
14
Stereocentres
S, S, R, S, R, S, R, R, S, R, R, R, S, S, R, R, R, S, R, S, S, R, S, R, S, R, S, S, R, R, Rin 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
58479-68-8
SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](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(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
InChIKey
CYBWUNOAQPMRBA-NDTOZIJESA-N
InChI
InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,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+,56+,57+/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Olean-12-en-28-oic acid, 3-(β-D-glucopyranosyloxy)-2,16,23,24-tetrahydroxy-, O-D-apio-β-D-furanosyl-(1→3)-O-β-D-xylopyranosyl-(1→4)-O-6-deoxy-α-L-mannopyranosyl-(1→2)-α-L-arabinopyranosyl ester, (2β,3β,16α)-

Work with Platycodin D

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

Platycodin D266663-90-998 % similar Deapioplatycodin D78763-58-386 % similar Tubeimoside I102040-03-959 % similar Macranthoidin A140360-29-857 % similar Macranthoidin B136849-88-257 % similar Dipsacoside B33289-85-956 % similar Hederacoside C14216-03-655 % similar Raddeanoside R8124961-61-155 % similar

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

Elsewhere

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