chempirical

Tenuifolin

C36H56O12CAS 20183-47-5680.83 g/mol

Open in Covalent MOL file
OHOOHOHOOOHOHOHOHOOH
AcetalAlcoholAlkeneCarboxylic acidEther

Properties

Molecular formula
C36H56O12
Molar mass
680.83 g/mol
Exact mass
680.3772 Da
Melting point
201–204 °C
logP
2.07Crippen estimate
Polar surface area
214.4 Ų
H-bond donors / acceptors
8 / 10
Rotatable bonds
6
Stereocentres
S, R, R, R, S, R, R, R, S, S, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
20183-47-5
SMILES
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey
DBJLNNAUDGIUAE-YGIRLYIESA-N
InChI
InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • Olean-12-ene-23,28-dioic acid, 3-(β-D-glucopyranosyloxy)-2,27-dihydroxy-, (2β,3β,4α)-
  • Olean-12-ene-23,28-dioic acid, 3β-(β-D-glucopyranosyloxy)-2β,27-dihydroxy-
  • Glucopyranoside, 2β,3β,27-trihydroxyolean-12-ene-23,28-dioic acid-3, β-D-
  • (2β,3β,4α)-3-(β-D-Glucopyranosyloxy)-2,27-dihydroxyolean-12-ene-23,28-dioic acid
  • Presenegenin-3-O-glucoside
  • Tenuifoline

Work with Tenuifolin

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

Esculentoside A65497-07-658 % similar Kalopanax saponin H128730-82-555 % similar Pulsatilla saponin D68027-15-655 % similar Arjunolic acid465-00-954 % similar Raddeanin A89412-79-353 % similar Hederacolchiside A1106577-39-352 % similar Eclalbasaponin ii78285-90-251 % similar α-Hederin27013-91-850 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook