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Regelin

CAT: 0013-GTR19198654Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198654Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Regelin is a natural ursene-type triterpenoid compound derived from Tripterygium regelii. It exhibits antitumor properties and is utilized in biochemical research for investigating its mechanisms of action in both in vitro cell-based assays and in vivo experimental models.
CAS Number
109974-21-2
Smiles
C[C@]12C ([C@]3 ([C@@] (C) (CC1) [C@@H] (O) C[C@@H] (C (OC) =O) [C@@H]3C) [H]) =CC[C@]4 ([C@@]2 (C) CC[C@@]5 ([C@]4 (C) CCC (=O) C5 (C) C) [H]) [H]
Molecular Formula
C31H48O4
Molecular Weight
484.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Regelin

Regelin is a pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii. It has a role as a plant metabolite. It is a methyl ester, a pentacyclic triterpenoid, a secondary alcohol and a cyclic ketone. It derives from a hydride of an ursane.

CAS Number109974-21-2
PubChem CID122391246
IUPAC Namemethyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bR)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
Molecular FormulaC31H48O4
Molecular Weight484.7
XLogP6.2
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity965
SMILES
C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC
InChI
InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25+,28-,29-,30+,31+/m0/s1
InChIKey
YQPSLCRGQUNTRC-JXIPVQOYSA-N
Chemical Structure
2D Structure
2D structure of Regelin
CAS: 109974-21-2
CID: 122391246
Formula: C31H48O4
MW: 484.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.7
XLogP36.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass484.35526001
Monoisotopic Mass484.35526001
Topological Polar Surface Area63.6 Ų
Heavy Atom Count35
Formal Charge0
Complexity965
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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CatalogName
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