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Deloxolone

CAT: 0931-T13642-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T13642-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
68635-50-7
Target
Others
Related Pathways
Others
Bioactivity
Deloxolone shows potential in treating inflammatory, ischemic, and proliferative diseases.
Smiles
C[C@]12[C@@]3(C)[C@@]([C@]4([C@@](C)(CC3)CC[C@@](C(O)=O)(C)C4)[H])(CC=C1[C@]5(C)[C@@](CC2)(C(C)(C)[C@@H](OC(CCC(O)=O)=O)CC5)[H])[H]
Molecular Formula
C34H52O6
Molecular Weight
556.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Deloxolone

Deloxolone is a small molecule drug. Deloxolone has a monoisotopic molecular weight of 556.38 Da.

CAS Number68635-50-7
PubChem CID205973
IUPAC Name(2S,4aS,6aR,6bS,8aR,10S,12aS,14aR,14bS)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14,14a,14b-tetradecahydropicene-2-carboxylic acid
Molecular FormulaC34H52O6
Molecular Weight556.8
XLogP7.6
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity1120
SMILES
C[C@]12CC[C@](C[C@H]1[C@H]3CC=C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O
InChI
InChI=1S/C34H52O6/c1-29(2)23-12-15-34(7)24(32(23,5)14-13-25(29)40-27(37)11-10-26(35)36)9-8-21-22-20-31(4,28(38)39)17-16-30(22,3)18-19-33(21,34)6/h9,21-23,25H,8,10-20H2,1-7H3,(H,35,36)(H,38,39)/t21-,22+,23+,25+,30-,31+,32+,33-,34-/m1/s1
InChIKey
VRFVGZRKFFTPCG-KYHPDETOSA-N
Chemical Structure
2D Structure
2D structure of Deloxolone
CAS: 68635-50-7
CID: 205973
Formula: C34H52O6
MW: 556.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.8
XLogP37.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass556.37638937
Monoisotopic Mass556.37638937
Topological Polar Surface Area101 Ų
Heavy Atom Count40
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-D230688-100MGDeloxolone

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