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Betulin diacetate

CAT: 0931-T20990Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T20990Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1721-69-3
Target
Others, HIV Protease
Related Pathways
Others, Microbiology/Virology, Proteases/Proteasome
Bioactivity
Betulin diacetate is a bioactive chemical.
Smiles
CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C
Molecular Formula
C34H54O4
Molecular Weight
526.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)-

betulin diacetate has been reported in Trichosanthes ovigera, Trichosanthes cucumeroides, and other organisms with data available.

CAS Number1721-69-3
PubChem CID236415
IUPAC Name[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-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]chrysen-3a-yl]methyl acetate
Molecular FormulaC34H54O4
Molecular Weight526.8
XLogP9.4
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity998
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)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
InChIKey
MIROITGPMGDCGI-MQXQNARFSA-N
Chemical Structure
2D Structure
2D structure of Lup-20(29)-ene-3,28-diol, 3,28-diacetate, (3beta)-
CAS: 1721-69-3
CID: 236415
Formula: C34H54O4
MW: 526.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.8
XLogP39.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass526.40221020
Monoisotopic Mass526.40221020
Topological Polar Surface Area52.6 Ų
Heavy Atom Count38
Formal Charge0
Complexity998
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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