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
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol
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 as Precursor

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Food Sources

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back