Brusatol

CAS

14907-98-3

Catalog Number

ACM14907983

Category

Other Products

Molecular Weight

520.53

Molecular Formula

C26H32O11

MSDS COA Spec Sheet

If you have any other questions or need other size, please get a quote.

Specification

Synonyms

13,20-Epoxy-3,11β,12α-trihydroxy-15β-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxopicras-3-en-21-oic acid methyl ester;13,20-Epoxy-3,11β,12α-trihydroxy-15β-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxopicrasa-3-ene-21-oic acid methyl ester;Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[(3-Methyl-1-oxo-2-buten-1-yl)oxy]-2,16-dioxo-,Methyl ester, (11b,12a,15b)-;NSC 172924;Yatansin;Brustaol

Canonical SMILES

CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O

InChI

InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

InChI Key

ZZZYHIMVKOHVIH-VILODJCFSA-N

Density

1.46±0.1 g/cm³ (20 ºC 760 Torr)

Appearance

White crystalline powder

What is the PubChem CID for brusatol?

The PubChem CID for brusatol is 73432.

What is the molecular formula of brusatol?

The molecular formula of brusatol is C26H32O11.

What is the molecular weight of brusatol?

The molecular weight of brusatol is 520.5 g/mol.

What is the synonyms for brusatol?

The synonyms for brusatol include Brusatol, 14907-98-3, Yatansin, (+)-Brusatol, and NSC 172924.

What is the IUPAC name of brusatol?

The IUPAC name of brusatol is methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0 1,6 .0 2,17 .0 8,13 ]nonadec-9-ene-17-carboxylate.

What is the InChI of brusatol?

The InChI of brusatol is InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1.

What is the InChIKey of brusatol?

The InChIKey of brusatol is ZZZYHIMVKOHVIH-VILODJCFSA-N.

What is the canonical SMILES of brusatol?

The canonical SMILES of brusatol is CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O.

What is the CAS number of brusatol?

The CAS number of brusatol is 14907-98-3.