5,9-Methanothiazolo[5a(2),4a(2):5,6]thiopyrano[2,3-f]isoindole-7(2H)-acetic acid, 10-[4-[(3-chlorophenyl)methoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-I+/--(2-methylpropyl)-2,6,8-trioxo-, (10S)-
Basic information
- CAS
1266351-00-1- Standard SMILES
CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C3Sc2[nH]c(=O)sc2[C@@H]1c1ccc(OCc2cccc(Cl)c2)cc1- InChIKey
GARDUUQXMWWPEH-VBSYYEDHSA-N- Molecular formula
- C32H31ClN2O6S2
- Average molar mass
- 639.2 g/mol
- Monoisotopic mass
- 638.1312068
Names & identifiers
- Preferred name
- 5,9-Methanothiazolo[5a(2),4a(2):5,6]thiopyrano[2,3-f]isoindole-7(2H)-acetic acid, 10-[4-[(3-chlorophenyl)methoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-I+/--(2-methylpropyl)-2,6,8-trioxo-, (10S)-
- IUPAC
- 2-[(9S)-9-[4-[(3-chlorophenyl)methoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-4-methylpentanoic acid
Names & synonyms
DTXSID901098552AKOS002598870AKOS003105314AKOS0162264991266351-00-15,9-Methanothiazolo[5a(2),4a(2):5,6]thiopyrano[2,3-f]isoindole-7(2H)-acetic acid, 10-[4-[(3-chlorophenyl)methoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-I+/--(2-methylpropyl)-2,6,8-trioxo-, (10S)-
Database identifiers
- CAS
1266351-00-1- PubChem CID
- 19252221
- DTXSID
DTXSID901098552
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 164 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,220
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