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Betulinic acid methyl ester

CAT: 0926-FB66104-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FB66104-01Size:25 mg
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CAS Number
2259-06-5
MDL Number
MFCD00017379
Smiles
COC (=O) [C@]12CC[C@H] ([C@@H]1[C@H]3CC[C@@H]4[C@@]5 (C) CC[C@H] (O) C (C) (C) [C@@H]5CC[C@@]4 (C) [C@]3 (C) CC2) C (=C) C
Molecular Formula
C31H50O3
Molecular Weight
470.73 g/mol
Controlled
No

Chemical Information

Methyl Betulinate

Betulinic acid methyl ester is a triterpenoid.

CAS Number2259-06-5
PubChem CID73493
IUPAC Namemethyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Molecular FormulaC31H50O3
Molecular Weight470.7
XLogP8.5
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity876
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC
InChI
InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
InChIKey
XNZIMRUZBOZIBC-JVRMVBBZSA-N
Chemical Structure
2D Structure
2D structure of Methyl Betulinate
CAS: 2259-06-5
CID: 73493
Formula: C31H50O3
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP38.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass470.37599545
Monoisotopic Mass470.37599545
Topological Polar Surface Area46.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity876
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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