Brasimarin B

CAT: 0013-GTR19277865-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19277865-02Size:2 mg

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Description

Brasimarin B is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.

CAS Number

514214-46-1

Smiles

CCC (C) C (=O) C1=C (O) C2=C (OC (C2) C (C) (C) O) C2=C1OC (=O) C=C2C1=CC=CC=C1

Molecular Formula

C25H26O6

Molecular Weight

422.48

Notes

For research use only.

Chemical Information

Brasimarin B

from stem bark of Calophyllum brasiliense; structure in first source

CAS Number	514214-46-1
PubChem CID	11015352
IUPAC Name	4-hydroxy-2-(2-hydroxypropan-2-yl)-5-(2-methylbutanoyl)-9-phenyl-2,3-dihydrofuro[2,3-f]chromen-7-one
Molecular Formula	C25H26O6
Molecular Weight	422.5
XLogP	4.4
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Heavy Atom Count	31
Formal Charge	0
Complexity	736

SMILES

CCC(C)C(=O)C1=C2C(=C3C(=C1O)CC(O3)C(C)(C)O)C(=CC(=O)O2)C4=CC=CC=C4

InChI

InChI=1S/C25H26O6/c1-5-13(2)21(27)20-22(28)16-11-17(25(3,4)29)30-23(16)19-15(12-18(26)31-24(19)20)14-9-7-6-8-10-14/h6-10,12-13,17,28-29H,5,11H2,1-4H3

InChIKey

NSWHDVGYGYSKPN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 514214-46-1

CID: 11015352

Formula: C25H26O6

MW: 422.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	422.5
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	422.17293854
Monoisotopic Mass	422.17293854
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	736
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes