chempirical

Platycodin D2

C63H102O33CAS 66663-90-91387.48 g/mol

Open in Covalent MOL file
OOOOOHOHOOHOOHOOHOOHOOHOHOHOHOHHOHOOHHOOOHOOOOHHOHOHO
AcetalAlcoholAlkeneEsterEther

Properties

Molecular formula
C63H102O33
Molar mass
1387.48 g/mol
Exact mass
1386.6303 Da
logP
-7.55Crippen estimate
Polar surface area
532.4 Ų
H-bond donors / acceptors
20 / 33
Rotatable bonds
17
Stereocentres
S, R, S, R, S, R, S, S, S, R, S, R, R, S, R, R, R, S, R, R, R, S, R, R, S, R, S, S, R, S, R, S, R, S, R, 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
66663-90-9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
InChIKey
PXQNZQURQNZGKZ-MXNHKPIDSA-N
InChI
InChI=1S/C63H102O33/c1-24-44(91-50-42(80)45(29(71)19-85-50)92-55-48(82)62(84,22-68)23-87-55)39(77)41(79)51(88-24)94-47-35(73)28(70)18-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(69)49(61(20-66,21-67)33(58)9-10-59(32,5)60(25,6)15-34(63)72)95-53-43(81)46(37(75)31(17-65)90-53)93-52-40(78)38(76)36(74)30(16-64)89-52/h7,24,26-55,64-82,84H,8-23H2,1-6H3/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-,53-,54-,55-,58+,59+,60+,62+,63+/m0/s1

Weigh it out

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

Work with Platycodin D2

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 D58479-68-898 % similar Deapioplatycodin D78763-58-385 % similar Tubeimoside I102040-03-958 % similar Macranthoidin A140360-29-857 % similar Macranthoidin B136849-88-257 % similar Dipsacoside B33289-85-955 % similar Hederacoside C14216-03-655 % similar Raddeanoside R8124961-61-154 % similar

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

Elsewhere

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