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Demethylzeylasteral 10mM * 1mL in DMSO

CAT: 0628-A14745-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No
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CAT#:0628-A14745-10mM-DSize:10 mM x 1mL in DMSO
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CAS Number
107316-88-1

Chemical Information

Demethylzeylasteral

Demethylzeylasteral is a carbopolycyclic compound with formula C29H36O6, originally isolated from Tripterygium wilfordii. It has a role as an EC 2.4.1.17 (glucuronosyltransferase) inhibitor, an immunosuppressive agent, an anti-inflammatory agent, a nephroprotective agent and a plant metabolite. It is a member of benzenediols, an arenecarbaldehyde, a carbopolycyclic compound, an oxo monocarboxylic acid, a cyclic ketone and an enone.

CAS Number107316-88-1
PubChem CID10322911
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
Molecular FormulaC29H36O6
Molecular Weight480.6
XLogP6.2
Topological Polar Surface Area112
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity1000
SMILES
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O
InChI
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1
InChIKey
ZDZSFWLPCFRASW-CPISFEQASA-N
Chemical Structure
2D Structure
2D structure of Demethylzeylasteral
CAS: 107316-88-1
CID: 10322911
Formula: C29H36O6
MW: 480.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.6
XLogP36.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass480.25118886
Monoisotopic Mass480.25118886
Topological Polar Surface Area112 Ų
Heavy Atom Count35
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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