Perseanol
Properties
- Molecular formula
- C20H32O7
- Molar mass
- 384.47 g/mol
- Exact mass
- 384.2148 Da
- logP
- -0.35Crippen estimate
- Polar surface area
- 130.6 Ų
- H-bond donors / acceptors
- 6 / 7
- Rotatable bonds
- 1
- Stereocentres
- S, R, S, R, S, R, S, R, R, Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
196090-81-0SMILES
C[C@H]1CC[C@@]2([C@]1([C@@H]3[C@]4([C@]5([C@](C[C@]4([C@@]2(C[C@@]5(O3)O)C)O)(C(C)C)O)C)O)O)OInChIKey
ONNAELIRVNIBLE-DSPQCQTGSA-NInChI
InChI=1S/C20H32O7/c1-10(2)15(21)9-17(23)13(4)8-18(24)14(15,5)20(17,26)12(27-18)19(25)11(3)6-7-16(13,19)22/h10-12,21-26H,6-9H2,1-5H3/t11-,12+,13+,14-,15-,16+,17+,18-,19-,20+/m0/s1Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.48 (s, 1H), 2.23 (s, 2H), 2.12 (s, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.91 (sept, J = 7.0 Hz, 1H), 1.87 (sext, J = 7.0 Hz, 1H), 1.87 (t, J = 7.0 Hz, 2H), 1.51 (q, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (s, 3H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 129.1, 107.9, 107.2, 105.9, 104.0, 103.4, 91.4, 87.1, 69.9, 47.3, 45.9, 41.3, 34.3, 31.0, 26.8, 14.5, 12.0, 9.4, −3.9.[M + H]+
[M + H]+ Calcd for C20H33O7 385.2221[M + Na]+
[M + Na]+ Calcd for C20H32NaO7 407.2040[M − H]−
[M − H]− Calcd for C20H31O7 383.2075Elemental analysis
Anal. Calcd for C20H32O7: C, 62.48; H, 8.39.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- (1R,2S,3S,6R,7R,9S,10R,11S,13R,14S)-3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.02,6.07,13.010,14]pentadecane-2,6,9,11,13,14-hexol