Macbecin II

HCID 5778325

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Basic information

CAS: 73341-73-8
Standard SMILES: COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)/C(C)=C\C=C/C(C)C(OC(N)=O)/C(C)=C\C(C)C1OC
InChIKey: SVSFCSOFEPJFSF-CIELKHGCSA-N
Molecular formula: C30H44N2O8
Average molar mass: 560.7 g/mol
Monoisotopic mass: 560.30976637

Overview

Macbecin II is a keratan 6'-sulfate and an azamacrocycle.

Names & identifiers

Preferred name: Macbecin II
IUPAC: [(4Z,6Z,10Z)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

Names & synonyms

Macbecin II[(4Z,6Z,10Z)-20,22-Dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate73341-73-8DTXSID601043908((4Z,6Z,10Z)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo(16.3.1)docosa-1(21),4,6,10,18(22),19-hexaen-9-yl) carbamateRefChem:925125DTXCID501526345((4Z,6Z,10Z)-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo(16.3.1)docosa-4,6,10,19,21,23-hexaen-9-yl) carbamate2-Azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-3-one, 9-[(aminocarbonyl)oxy]-20,22-dihydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-NSC330500CHEBI:204385[(8Z,12Z,14Z)-20,22-dihydroxy-2,5,6-trimethoxy-3,7,9,11,15-pentamethyl-16-oxo-17-azabicyclo[16.3.1]docosa-1(22),8,12,14,18,20-hexaen-10-yl] carbamate

Database identifiers

CAS: 73341-73-8
PubChem CID: 5778325
ChEBI: CHEBI:204385

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 150 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 40
Formal charge: 0
Complexity: 935

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