Ailantinol A

methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate

Also Known As: Ailantinol A|methyl 2-(hydroxy-dimethyl-trioxo-[?]yl)propanoate|3H,4H-Furo(3',4':3,4)naphtho(2,3-b)pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-alpha,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (alphaR,3aS,4S,7aR,8aS,12S,12aS,12bR)-|Methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate|3H,4H-Furo[3',4':3,4]naphtho[2,3-b]pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-.alpha.,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (.alpha.R,3aS,4S,7aR,8aS,12S,12aS,12bR)-|Methyl 2-(12-hydroxy-9,12a-dimethyl-1,6,11-trioxo-1,5,6,7a,8,8a,11,12,12a,12b-decahydro-3H,4H-furo[3',4':3,4]naphtho[2,3-b]pyran-4-yl)propanoate|Methyl 2-[(3aS,7aR,8aS,12S,12aS)-12-hydroxy-9,12a-dimethyl-1,6,11-trioxo-1,5,6,7a,8,8a,11,12,12a,12b-decahydro-3H,4H-furo[3',4':3,4]naphtho[2,3-b]pyran-4-yl]propanoate

Molecular Formula	C21H26O8
Molecular Weight	406.16278 g/mol
LogP	0.5
Topological Polar Surface Area	116.0 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	8
Rotatable Bonds	3
Exact Mass	406.16278
Monoisotopic Mass	406.16278
Heavy Atoms	29
Complexity	831.0

Chemical Identifiers

CAS Number	176181-83-2
SMILES	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O
InChIKey	HUYSJYHAQVRRHA-PJWSUSOKSA-N