Identification

PhytoHub ID
PHUB000012
Name
Betulin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.728
Monoisotopic Mass
442.38108085
Chemical Formula
C30H50O2
IUPAC Name
betulin
InChI Key
FVWJYYTZTCVBKE-YYHFAXQKNA-N
InChI Identifier
InChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/s2
SMILES
[H][[email protected]]12[[email protected]@H](CC[[email protected]]1(CO)CC[[email protected]]1(C)[[email protected]]2([H])CC[[email protected]]2([H])[[email protected]@]3(C)CC[[email protected]](O)C(C)(C)[[email protected]]3([H])CC[[email protected]@]12C)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
3.21e-04 g/l
LogS (ALOGPS)
-6.14
LogP (ALOGPS)
5.34
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
40.46
Refractivity
132.683
Polarizability
54.71670700590897
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.6518587038951265
pKa (strongest acidic)
18.849606698531858
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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