methyl (1S,5R,13R,14S,17R)-10,14-bis(acetyloxy)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-4-carboxylate

• ChemBase ID: 172910
• Molecular Formular: C22H23NO7
• Molecular Mass: 413.42052
• Monoisotopic Mass: 413.14745208
• SMILES: c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)OC(=O)C)O2)CCN1C(=O)OC)OC(=O)C
• Canonical SMILES: COC(=O)N1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)OC(=O)C)c(cc1)OC(=O)C
• InChI: InChI=1S/C22H23NO7/c1-11(24)28-16-6-4-13-10-15-14-5-7-17(29-12(2)25)20-22(14,18(13)19(16)30-20)8-9-23(15)21(26)27-3/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,22-/m0/s1
• InChIKey: UQNPNGYKYYOZAI-HXMMLABLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R,13R,14S,17R)-10,14-bis(acetyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-4-carboxylate
• IUPAC Traditional name: methyl (1S,5R,13R,14S,17R)-10,14-bis(acetyloxy)-12-oxa-4-azapentacyclo[9.6.1.0^1,^1^3.0^5,^1^7.0^7,^1^8]octadeca-7(18),8,10,15-tetraene-4-carboxylate
• Synonyms: 3,6-Diacetyl-N-methoxycarbonylnormorphine; N-Methoxycarbonyl Normorphine Diacetate

Database IDs

• CAS Number: 1261079-79-1
• PubChem SID: 164228820
• PubChem CID: 46782152

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3951944
• LogD (pH = 7.4): 1.3951944
• Log P: 1.3951944
• Molar Refractivity: 104.3202 cm^3
• Polarizability: 40.820667 Å^3
• Polar Surface Area: 91.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid