Chaetoglobosin A

CAS	50335-03-0
Structure
Description	Chaetoglobosin A, the active principle within the extract of Penicillium aquamarinium, is a member of the cytochalasan family.
Synonyms	3H-Cyclotridec[d]oxireno[f]isoindole-8,11,12(13H)-trione
IUPAC Name	(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-Hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
Molecular Weight	528.6
Canonical SMILES	CC1CC=CC2C3C(O3)(C(C4C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
InChI	InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChI Key	OUMWCYMRLMEZJH-VOXRAUTJSA-N
Boiling Point	608.81 °C
Melting Point	188 °C
Purity	95%+
Density	1.1705 g/cm³
Complexity	1140
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	9
Exact Mass	528.26242225
Heavy Atom Count	39
Isomeric SMILES	C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
Monoisotopic Mass	528.26242225
Physical State	Powder
Refractive Index	n20/D 1.58
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	112 Ų