Verrucarin J

CAS	4643-58-7
Structure
Description	Verrucarin J (Muconomycin B) is a metabolite of the Myrothecium fungus family.
Synonyms	Muconomycin B
IUPAC Name	(1R,3R,8R,12E,18E,20Z,24R,25S,26S)-5,13,25-Trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
Molecular Weight	484.5
Molecular Formula	C27H32O8
Canonical SMILES	CC1=C[C@@H]2[C@]3(COC(/C=C(C)/CCOC(/C=C/C=C\C(OC4[C@]3(C)[C@@]5([C@H](O2)C4)CO5)=O)=O)=O)CC1
InChI	InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5-,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1
InChI Key	GXCGYHWSYNQVHU-GYDJLPFWSA-N
Purity	95%+
Appearance	Solid
Storage	Powder-20°C, 3 years; 4°C, 2 years; In solvent-80°C, 6 months; -20°C, 1 month.
Complexity	1050
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Exact Mass	484.20971797
Heavy Atom Count	35
Isomeric SMILES	CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C
Monoisotopic Mass	484.20971797
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	101 Ų