Deapioplatycodin D

C₅₂H₈₄O₂₄CAS 78763-58-31093.22 g/mol

Open in Covalent MOL file

Acetal Alcohol Alkene Ester Ether

Properties

Molecular formula: C₅₂H₈₄O₂₄
Molar mass: 1093.22 g/mol
Exact mass: 1092.5353 Da
logP: -3.84Crippen estimate
Polar surface area: 394.4 Å²
H-bond donors / acceptors: 15 / 24
Rotatable bonds: 11
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, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

78763-58-3

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]1O

InChIKey

HCKUIVZXCXTBEH-PSRBGVDOSA-N

InChI

InChI=1S/C52H84O24/c1-21-39(73-42-36(65)31(60)25(57)17-69-42)35(64)38(67)43(71-21)74-40-32(61)26(58)18-70-45(40)76-46(68)52-12-11-47(2,3)13-23(52)22-7-8-28-48(4)14-24(56)41(75-44-37(66)34(63)33(62)27(16-53)72-44)51(19-54,20-55)29(48)9-10-49(28,5)50(22,6)15-30(52)59/h7,21,23-45,53-67H,8-20H2,1-6H3/t21-,23-,24-,25+,26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,48+,49+,50+,52+/m0/s1

Weigh it out

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

Names and synonyms

3 names

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

Work with Deapioplatycodin 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 D58479-68-886 % similar Platycodin D266663-90-985 % similar Tubeimoside I102040-03-964 % similar Dipsacoside B33289-85-963 % similar Macranthoidin A140360-29-862 % similar Hederacoside C14216-03-662 % similar Macranthoidin B136849-88-262 % similar 3-O-Alpha-L-arabinopyranosylhederagenin 28-O-alpha-L-rhamnopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl ester760961-03-361 % similar

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

Elsewhere

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