Jasplakinolide

CAS	102396-24-7
Structure
Description	Jasplakinolide, a naturally occurring cyclic peptide from the marine sponge, has both fungicidal and anti-cancer activity.
Synonyms	(3S,6R,9R,13S,15R,16E,19S)-3,5,13,15,17,19-Hexamethyl-6-[(2-bromo-1H-indole-3-yl)methyl]-9-(4-hydroxyphenyl)-12-oxa-2,5,8-triazacyclononadeca-16-ene-1,4,7,11-tetraone
IUPAC Name	(4R,7R,10S,13S,15E,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Molecular Weight	709.7
Molecular Formula	C36H45BrN4O6
Canonical SMILES	CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI	InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
InChI Key	GQWYWHOHRVVHAP-DHKPLNAMSA-N
Melting Point	110 °C
Purity	95%+
Solubility	Soluble in DMSO
Appearance	Solid
Storage	Sealed storage, away from moisture. Powder-80°C, 2 years; -20°C, 1 year; *In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)..
Complexity	1140
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Exact Mass	708.25225
Heavy Atom Count	47
Isomeric SMILES	C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
Monoisotopic Mass	708.25225
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	141 Ų