(10S)-10-[3-Ethoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-2,6,8-trioxo-5,9-methanothiazolo[5a(2),4a(2):5,6]thiopyrano[2,3-f]isoindole-7(2H)-butanoic acid

HCID 19255624

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Basic information

CAS: 1243308-40-8
Standard SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCCC(=O)O)C(=O)C45)C32)ccc1OCC(=O)Nc1ccccc1
InChIKey: BBOMXKROSBFLGD-GRMRNXDISA-N
Molecular formula: C33H33N3O8S2
Average molar mass: 663.8 g/mol
Monoisotopic mass: 663.17090737

Names & identifiers

Preferred name: (10S)-10-[3-Ethoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-2,6,8-trioxo-5,9-methanothiazolo[5a(2),4a(2):5,6]thiopyrano[2,3-f]isoindole-7(2H)-butanoic acid
IUPAC: 4-[(9S)-9-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-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]butanoic acid

Names & synonyms

DTXSID501098774AKOS002606561AKOS003105029(10S)-10-[3-Ethoxy-4-[2-oxo-2-(phenylamino)ethoxy]phenyl]-3,4a,5,5a,6,8,8a,9,9a,10-decahydro-2,6,8-trioxo-5,9-methanothiazolo[5a(2),4a(2):5,6]thiopyrano[2,3-f]isoindole-7(2H)-butanoic acid1243308-40-8

Database identifiers

CAS: 1243308-40-8
PubChem CID: 19255624
DTXSID: DTXSID501098774

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 202 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 10
Rotatable bonds: 11
Heavy atoms: 46
Formal charge: 0
Complexity: 1,300

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