Didrovaltrate

CAT: 0013-GTR19181655Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19181655Size:5 mg

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Description

Didrovaltrate is a cytotoxic small molecule that inhibits human cancer cell lines in vitro. Its research applications include studying cardiovascular effects, as it blocks L-type calcium channels (I (Ca-L) ) in a concentration-dependent manner, likely by interacting with the inactive state.

CAS Number

18296-45-2

Field of Research

Metabolism Research, Pharmacology & Drug Discovery

Smiles

[H][C@]12C[C@H] (OC (C) =O) [C@]3 (CO3) [C@@]1 ([H]) [C@H] (OC (=O) CC (C) C) OC=C2COC (=O) CC (C) C |c:24|

Molecular Formula

C22H32O8

Molecular Weight

424.49

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Didrovaltrate

Didrovaltratum is an iridoid monoterpenoid.

CAS Number	18296-45-2
PubChem CID	65689
IUPAC Name	[(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
Molecular Formula	C22H32O8
Molecular Weight	424.5
XLogP	2.3
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Heavy Atom Count	30
Formal Charge	0
Complexity	712

SMILES

CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C

InChI

InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1

InChIKey

PHHROXLDZHUIGO-PNBTUHDLSA-N

Chemical Structure

2D Structure

CAS: 18296-45-2

CID: 65689

Formula: C22H32O8

MW: 424.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	424.5
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	11
Exact Mass	424.20971797
Monoisotopic Mass	424.20971797
Topological Polar Surface Area	101 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	712
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
XD178328-01	Didrovaltrate

Didrovaltrate

Chemical Information

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