Structural formula
| Business number | 03JK |
|---|---|
| Molecular formula | C30H34O13 |
| Molecular weight | 602.58 |
| label |
bitter poison, picrotoxins, Prevent bitter toxins, Wood bark has bitter toxins, Cocculin, aliphatic compounds |
Numbering system
CAS number:124-87-8
MDL number:MFCD00074824
EINECS number:204-716-6
RTECS number:TJ9100000
BRN number:3894406
PubChem number:24278188
Physical property data
None
Toxicological data
None
Ecological data
None
Molecular structure data
None
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP):
2. Number of hydrogen bond donors: 3
3. Number of hydrogen bond acceptors: 13
4. Number of rotatable chemical bonds: 2
5. Number of tautomers:
6. Topological molecular polar surface area (TPSA):191
7. Number of heavy atoms: 43
8. Surface charge: 0
9. Complexity: 1290
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 11
12. The number of uncertain atomic stereocenters: 5
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 2
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
XT-INDENT: -18pt; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level1 lfo1; tab-stops: list 54.0pt” align =left>11. Determine the number of atomic stereocenters: 11
12. The number of uncertain atomic stereocenters: 5
13. Determine the number of stereocenters of chemical bonds: 0
14. Uncertain number of chemical bond stereocenters: 0
15. Number of covalent bond units: 2
Properties and stability
None
Storage method
None
Synthesis method
None
Purpose
None
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