CAS 473-98-3|betulin|(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol|(1R,3AS,5aR,5bR,7a...

General Information

Structure

Molecular Formula

C₃₀H₅₀O₂

Molecular Mass

442.7168

Exact Mass

442.38108084

Charge

InChI

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

InChIKey

FVWJYYTZTCVBKE-ROUWMTJPSA-N

Canonic Smiles

OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C

Isomeric Smiles

[C@H]12[C@@](CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC[C@H]13)C)O)(C)C)C)C)(CC[C@H]2C(=C)C)CO

Calculated Properties

JChem

Acid pKa

18.849607

H Acceptors

H Donor

LogD (pH = 5.5)

6.1672754

LogD (pH = 7.4)

6.1672754

Log P

6.1672754

Molar Refractivity

132.683

Polarizability

53.36447

Polar Surface Area

40.46

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

(1R,3AS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,1 1a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-olLup-20(29)-ene-3β, 28-diolBETULIN白桦脂醇Betulin桦木脑Lup-20(29)-ene-3b,28-diolLup-20(29)-ene-3β,28-diol20(29)-Lupene-3,28-diol

IUPAC Traditional name

betulin

IUPAC name

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosan-17-ol (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

MDL Number

PubChem CID