Regelinol

CAT: 0931-T26056-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T26056-02Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

109974-22-3

Target

Others

Related Pathways

Others

Bioactivity

Regelinol is a new antitumor ursene-type triterpenoid isolated from Tripterygium regelii.

Smiles

C[C@]12[C@@]3(C)C([C@]4([C@@](C)(CC3)[C@@H](O)C[C@@H](C(OC)=O)[C@@H]4C)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)([C@@](CO)(C)C(=O)CC5)[H])[H]

Molecular Formula

C31H48O5

Molecular Weight

500.71

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Regelinol

Methyl 22,23-dihydroxy-3-oxours-12-en-30-oate has been reported in Tripterygium wilfordii and Tripterygium regelii with data available.

CAS Number	109974-22-3
PubChem CID	163809
IUPAC Name	methyl (1R,2R,4S,4aR,6aR,6aS,6bR,8aR,9R,12aR,14bS)-4-hydroxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
Molecular Formula	C31H48O5
Molecular Weight	500.7
XLogP	5.6
Topological Polar Surface Area	83.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	36
Formal Charge	0
Complexity	987

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)CO)C)C)O)C(=O)OC

InChI

InChI=1S/C31H48O5/c1-18-19(26(35)36-7)16-24(34)28(3)14-15-30(5)20(25(18)28)8-9-22-27(2)12-11-23(33)29(4,17-32)21(27)10-13-31(22,30)6/h8,18-19,21-22,24-25,32,34H,9-17H2,1-7H3/t18-,19+,21+,22+,24-,25-,27-,28-,29-,30+,31+/m0/s1

InChIKey

SRYDLKHOJXZMCJ-FLUPYHDASA-N

Chemical Structure

2D Structure

CAS: 109974-22-3

CID: 163809

Formula: C31H48O5

MW: 500.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	500.7
XLogP3	5.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	500.35017463
Monoisotopic Mass	500.35017463
Topological Polar Surface Area	83.8 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	987
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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T26055	Regelin

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TBZ1860	Regelinol

Regelinol

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