(E)-N-{1-[(1R,6S,14R,15R)-11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.12,8.01,6.06,14.07,12]icosa-7(12),8,10,18-tetraen-16-yl]ethylidene}hydroxylamine

• ChemBase ID: 199648
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: [C@@]123[C@]45C(Cc6c2c(O[C@H]1[C@](C(C5)/C(=N/O)/C)(C=C4)OC)c(cc6)OC)N(CC3)C
• Canonical SMILES: O/N=C(/C1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CCN(C2Cc2c4c(O1)c(OC)cc2)C)\C
• InChI: InChI=1S/C23H28N2O4/c1-13(24-26)15-12-21-7-8-23(15,28-4)20-22(21)9-10-25(2)17(21)11-14-5-6-16(27-3)19(29-20)18(14)22/h5-8,15,17,20,26H,9-12H2,1-4H3/b24-13+/t15?,17?,20-,21-,22+,23-/m1/s1
• InChIKey: CQOIYSJAHABQEV-KSFXZGBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[(1R,6S,14R,15R)-11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7(12),8,10,18-tetraen-16-yl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[(1R,6S,14R,15R)-11,15-dimethoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^2,^8.0^1,^6.0^6,^1^4.0^7,^1^2]icosa-7(12),8,10,18-tetraen-16-yl]ethylidene}hydroxylamine

Database IDs

• PubChem SID: 164255558
• PubChem CID: 16399445

CALCULATED PROPERTIES

• Acid pKa: 9.811858
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2806288
• LogD (pH = 7.4): 0.2491544
• Log P: 1.5022174
• Molar Refractivity: 109.9717 cm^3
• Polarizability: 42.58937 Å^3
• Polar Surface Area: 63.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (C2H5)2O
• Classification: Rare Derivatives of Natural Compounds