Secalonic acid D

methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

CAS: 35287-69-5

Molecular Formula	`C32H30O14`
Molecular Weight	638.6 g/mol
LogP	3.1
Topological Polar Surface Area	227.0 A2
Hydrogen Bond Donors	6
Hydrogen Bond Acceptors	14
Rotatable Bonds	5
Exact Mass	638.1636
Heavy Atoms	46
Complexity	1300.0

Chemical Identifiers

CAS Number	35287-69-5
SMILES	`CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O`
InChIKey	`NFZJAYYORNVZNI-OCHURCMPSA-N`

📖 Product Overview

Secalonic acid D (CAS: 35287-69-5) is a chemical compound with molecular formula C32H30O14 and molecular weight 638.6 g/mol. Its IUPAC systematic name is methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate. LogP 3.1 Topological Polar Surface Area 227.0 A2 Hydrogen Bond Donors 6 Hydrogen Bond Acceptors 14 Rotatable Bonds 5 Exact Mass 638.1636 Heavy Atoms 46 Complexity 1300.0 InChI Key: NFZJAYYORNVZNI-OCHURCMPSA-N. SMILES: CC1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(=O)C6=C5O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O.

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