chempirical

Protopanaxatriol

C30H52O4CAS 34080-08-5476.74 g/mol

Open in Covalent MOL file
OHOHHOHO
AlcoholAlkene

Properties

Molecular formula
C30H52O4
Molar mass
476.74 g/mol
Exact mass
476.3866 Da
Melting point
242–244 °C
logP
5.47Crippen estimate
Polar surface area
80.9 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4
Stereocentres
S, S, R, R, R, R, R, S, R, S, 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
34080-08-5
SMILES
CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
InChIKey
SHCBCKBYTHZQGZ-CJPZEJHVSA-N
InChI
InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Dammar-24-ene-3,6,12,20-tetrol, (3β,6α,12β)-
  • Dammar-24-ene-3β,6α,12β,20-tetrol, (20S)-
  • (3β,6α,12β)-Dammar-24-ene-3,6,12,20-tetrol
  • (20S)-Protopanaxatriol
  • Panaxoside A aglycone Aφ
  • 20(S)-APPT

Work with Protopanaxatriol

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Protopanaxatriol1453-93-6Diastereomer

Similar compounds

(20S)-Protopanaxadiol30636-90-981 % similar Ginsenoside rh163223-86-972 % similar Ginsenoside 20(R)-rh180952-71-272 % similar Ginsenoside rf52286-58-568 % similar Notoginsenoside R280418-25-364 % similar Ginsenoside rg252286-74-564 % similar 20R-Ginsenoside rg280952-72-364 % similar Ginsenoside F153963-43-263 % similar

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

Same formula

Panaxatriol32791-84-7

Elsewhere

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