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4-Hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(epiminomethano)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazine-7,13-dione

HCID 196209
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Basic information

CAS
81988-71-8
Standard SMILES
COc1ccc([C@H]2SSC34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)C2N(C)C4=O)c(O)c1OC
InChIKey
XOFUALCAHMHEHU-JWADHSSSSA-N
Molecular formula
C21H22N2O8S2
Average molar mass
494.5 g/mol
Monoisotopic mass
494.08175801

Names & identifiers

Preferred name
4-Hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(epiminomethano)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazine-7,13-dione
IUPAC
(3S,5S,8R,9S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione

Names & synonyms

DTXSID001002358(1aS,4R,4aS,9R,12aS)-4-Hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(epiminomethano)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazine-7,13-dione4-Hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-4,4a,8,9-tetrahydro-1aH,7H,12H-8,11a-(epiminomethano)[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazine-7,13-dione

Database identifiers

CAS
81988-71-8
PubChem CID
196209
DTXSID
DTXSID001002358

Properties

Computed structural properties

XLogP
0
Topological polar surface area
172 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
10
Rotatable bonds
3
Heavy atoms
33
Formal charge
0
Complexity
907

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