(8S,9S,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

• ChemBase ID: 127667
• Molecular Formular: C30H42N2O9
• Molecular Mass: 574.66248
• Monoisotopic Mass: 574.28903093
• SMILES: NC(=O)O[C@@H]1/C(=C\[C@H](C)[C@@H](OC)[C@@H](OC)C[C@H](C)[C@H](OC)C2=CC(=O)C=C(NC(=O)/C(=C/C=C[C@@H]1OC)/C)C2=O)/C
• Canonical SMILES: CO[C@@H]1[C@@H](C)/C=C(/C)\[C@@H](OC(=O)N)[C@@H](OC)C=C/C=C(/C(=O)NC2=CC(=O)C=C([C@H]([C@H](C[C@@H]1OC)C)OC)C2=O)\C
• InChI: InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/t17-,19-,23-,24-,26+,27+,28-/m0/s1
• InChIKey: MCAHMSDENAOJFZ-GZENHHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,9S,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• IUPAC Traditional name: (8S,9S,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• Synonyms: Herbimycin

Database IDs

• CAS Number: 70563-58-5
• PubChem SID: 162221985
• PubChem CID: 6436247; 71308215
• CHEMBL: 1159659
• Chemspider ID: 10272738
• Wikipedia Title: Herbimycin

CALCULATED PROPERTIES

• Acid pKa: 12.811985
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.6904206
• LogD (pH = 7.4): 2.6904192
• Log P: 2.6904206
• Molar Refractivity: 156.9016 cm^3
• Polarizability: 59.414272 Å^3
• Polar Surface Area: 152.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: hygroscopic

Safety Information

• Safety Statements: R
• Main Hazard: toxic