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Demethylzeylasteral

CAT: 0607-N2763-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N2763-20Size:20 mg
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CAS Number
107316-88-1
Product Name Alternative
(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
Field of Research
Natural Products
Purity
0.9946
Form
A solid
Solubility
≥48.1 mg/mL in DMSO; insoluble in H2O; ≥2.72 mg/mL in EtOH with gentle warming and ultrasonic
Smiles
OC([C@@]1(C)C[C@H]2[C@@](CC[C@](C(C3=C4C=O)=CC(O)=C4O)(C)C5=CC3=O)(C)[C@]5(C)CC[C@@]2(C)CC1)=O
Molecular Formula
C29H36O6
Molecular Weight
480.59
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

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

Alternative Products

CatalogName
563474Demethylzeylasteral
HY-N0587R-01Demethylzeylasteral (Standard)
A14745-5Demethylzeylasteral 5mg
A14745-50Demethylzeylasteral 50mg
A14745-10Demethylzeylasteral 10mg
A14745-100Demethylzeylasteral 100mg
A14745-25Demethylzeylasteral 25mg
S3608-5mgDemethylzeylasteral (T-96)

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