Identification

PhytoHub ID
PHUB000012
Name
Betulin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
442.728
Monoisotopic Mass
442.38108085
Chemical Formula
C30H50O2
IUPAC Name
betulin
InChI Key
FVWJYYTZTCVBKE-ROUWMTJPSA-N
InChI Identifier
InChI=1S/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+/m0/s1
SMILES
[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]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
132.68299999999996
Polarizability
54.7050396098323
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-0.6518587038951263
pKa (strongest acidic)
18.849606698531858
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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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