Butanamide,7S,10S,27aS)-16,18-dichloro-7,8,9,10-tetrahydro-10-(1-methylethyl)-8-oxo-6H,19H-14,17-epoxy-~ 3,5-etheno-1,23,27-(iminomethyno)-13,11-nitrilo-1H-furo~ [3',4':10,11][1,4]oxaazacyclododecino[12,11-g]pyrrolo[2,3,4~-rs][4]benzazacyclopentadecin-7-yl]-2-hydroxy-3-methyl-, (2S)-
Basic information
- CAS
406216-98-6- Standard SMILES
CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@]24c5cccc(c5N[C@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc(oc24)[C@H](C(C)C)NC1=O- InChIKey
YKBUODYYSZSEIY-PLSHLZFXSA-N- Molecular formula
- C40H34Cl2N6O6
- Average molar mass
- 765.6 g/mol
- Monoisotopic mass
- 764.1916882
Names & identifiers
- Preferred name
- Butanamide,7S,10S,27aS)-16,18-dichloro-7,8,9,10-tetrahydro-10-(1-methylethyl)-8-oxo-6H,19H-14,17-epoxy-~ 3,5-etheno-1,23,27-(iminomethyno)-13,11-nitrilo-1H-furo~ [3',4':10,11][1,4]oxaazacyclododecino[12,11-g]pyrrolo[2,3,4~-rs][4]benzazacyclopentadecin-7-yl]-2-hydroxy-3-methyl-, (2S)-
- IUPAC
- (2S)-N-[(10S,13S,20S,21S)-3,35-dichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,34,39-pentazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl]-2-hydroxy-3-methylbutanamide
Names & synonyms
CHEMBL1987734406216-98-6NSC700089NSC-700089Butanamide,7S,10S,27aS)-16,18-dichloro-7,8,9,10- tetrahydro-10-(1-methylethyl)-8-oxo-6H,19H-14,17-epoxy-~ 3,5-etheno-1,23,27-(iminomethyno)-13,11-nitrilo-1H-furo~ [3',4':10,11][1,4]oxaazacyclododecino[12,11-g]pyrrolo[2,3,4~ -rs][4]benzazacyclopentadecin-7-yl]-2-hydroxy-3-methyl-, (2S)-
Database identifiers
- CAS
406216-98-6- PubChem CID
- 395475
- ChEMBL
CHEMBL1987734- Nikkaji
- J1.894.383B
Properties
Computed structural properties
- XLogP
- 7.6
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,480
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