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[(4R,6R,7S,8R)-11-(2-ethylsulfanylethylamino)-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

HCID 334996
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Basic information

CAS
83586-84-9
Standard SMILES
CCSCCNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@H]3[C@@H](CN21)N3C
InChIKey
ZPYUGAYKYDIQSJ-POUYRHPOSA-N
Molecular formula
C20H28N4O5S
Average molar mass
436.5 g/mol
Monoisotopic mass
436.17804118

Names & identifiers

Preferred name
[(4R,6R,7S,8R)-11-(2-ethylsulfanylethylamino)-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
IUPAC
[(4R,6R,7S,8R)-11-(2-ethylsulfanylethylamino)-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

Names & synonyms

NSC34273383586-84-9DTXSID80319248NSC-342733[(1aR,8R,8aS,8bR)-6-{[2-(Ethylsulfanyl)ethyl]amino}-8a-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamateAzirino[2',4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-6-[[2-(ethylthio)ethyl]amino]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-1,5-dimethyl-, [1aR-(1a.alpha.,8.beta.,8a.alpha.,8b.alpha.)]-

Database identifiers

CAS
83586-84-9
PubChem CID
334996
DTXSID
DTXSID80319248

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
139 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
9
Heavy atoms
30
Formal charge
0
Complexity
871

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