Hispidin C

[(1S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aR)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate

Also Known As: Hispidin C|TRICHILIA DREGEANA (SEEDS - SUBSTANCE UN4)|Pentanoic acid, 2-hydroxy-3-methyl-, (1S,3S,3aR,4R,5R,6R,7aS)-1-(acetyloxy)-5-(formyloxy)-3-(3-furanyl)-6-((5R,5aR,9aR)-5,5a,6,7,9,9a-hexahydro-5,9a-dimethyl-2,7-dioxo-2H-pyrano(3,4-b)oxepin-5-yl)octahydro-7a-hydroxy-3a-methyl-7-methylene-1H-inden-4-yl ester, (2R,3R)-|(1S,3aR,4R,5R,6R,7aS)-1-(Acetyloxy)-6-[(5R,5aR,9aR)-5,9a-dimethyl-2,7-dioxo-5,5a,6,7,9,9a-hexahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylideneoctahydro-1H-inden-4-yl (2R,3S)-2-hydroxy-3-methylpentanoate|[(1S,3aR,4R,5R,6R,7aS)-6-[(5R,5aR,9aR)-5,9a-dimethyl-2,7-dioxo-6,9-dihydro-5aH-pyrano[3,4-b]oxepin-5-yl]-1-acetyloxy-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1,2,3,4,5,6-hexahydroinden-4-yl] (2R,3S)-2-hydroxy-3-methylpentanoate|1-(Acetyloxy)-6-(5,9a-dimethyl-2,7-dioxo-5,5a,6,7,9,9a-hexahydro-2H-pyrano[3,4-b]oxepin-5-yl)-5-(formyloxy)-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylideneoctahydro-1H-inden-4-yl 2-hydroxy-3-methylpentanoate

Molecular Formula	C35H44O13
Molecular Weight	672.2782 g/mol
LogP	2.9
Topological Polar Surface Area	185.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	13
Rotatable Bonds	11
Exact Mass	672.2782
Monoisotopic Mass	672.2782
Heavy Atoms	48
Complexity	1380.0

Chemical Identifiers

CAS Number	70237-69-3
SMILES	CC[C@H](C)[C@H](C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]2([C@@]1(C(C[C@@H]2OC(=O)C)C3=COC=C3)C)O)[C@]4(C=CC(=O)O[C@@]5([C@@H]4CC(=O)OC5)C)C)OC=O)O
InChIKey	ZZPUDABJUQWRTM-UVAHNWPKSA-N