2'-[(4Z,12Z)-4,12-Diethylidene-15-(1-hydroxyethyl)-6,10,14,17-tetraoxo-8-(propan-2-yl)-5,9,13,16-tetraaza-2(3,2)-pyridina-1(2,4),3,7,11(4,2)-tetra([1,3]thiazola)cycloheptadecaphan-2~6~-yl]-N-{3-hydroxy-1-[(2-hydroxypropyl)amino]-1-oxobutan-2-yl}[2,4'-bi-1,3-thiazole]-4-carboxamide
Basic information
- CAS
1392-46-7- Standard SMILES
C/C=C1\NC(=O)c2csc(n2)C(C(C)C)NC(=O)c2csc(n2)/C(=C/C)NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(-c4nc(C(=O)NC(C(=O)NCC(C)O)C(C)O)cs4)cs3)nc2-c2csc1n2- InChIKey
UOHLKBVACLXSRE-JFPIJGLNSA-N- Molecular formula
- C48H49N13O9S6
- Average molar mass
- 1,144.4 g/mol
- Monoisotopic mass
- 1,143.21004723
Names & identifiers
- Preferred name
- 2'-[(4Z,12Z)-4,12-Diethylidene-15-(1-hydroxyethyl)-6,10,14,17-tetraoxo-8-(propan-2-yl)-5,9,13,16-tetraaza-2(3,2)-pyridina-1(2,4),3,7,11(4,2)-tetra([1,3]thiazola)cycloheptadecaphan-2~6~-yl]-N-{3-hydroxy-1-[(2-hydroxypropyl)amino]-1-oxobutan-2-yl}[2,4'-bi-1,3-thiazole]-4-carboxamide
- IUPAC
- 2-[2-[(12Z,26Z)-12,26-di(ethylidene)-29-(1-hydroxyethyl)-14,21,28,31-tetraoxo-19-propan-2-yl-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[3-hydroxy-1-(2-hydroxypropylamino)-1-oxobutan-2-yl]-1,3-thiazole-4-carboxamide
Names & synonyms
NSC3016712'-[(4Z,12Z)-4,12-Diethylidene-15-(1-hydroxyethyl)-6,10,14,17-tetraoxo-8-(propan-2-yl)-5,9,13,16-tetraaza-2(3,2)-pyridina-1(2,4),3,7,11(4,2)-tetra([1,3]thiazola)cycloheptadecaphan-2~6~-yl]-N-{3-hydroxy-1-[(2-hydroxypropyl)amino]-1-oxobutan-2-yl}[2,4'-bi-1,3-thiazole]-4-carboxamide
Database identifiers
- CAS
1392-46-7- PubChem CID
- 5477233
- DTXSID
DTXSID00420426- Nikkaji
- J781.519K
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 495 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 10
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 2,180
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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