(1S,2S,3R,5R,6S,10S)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.11,5.02,10.03,8.017,20]henicosa-13(20),17-dien-8-ium-8-olate

• ChemBase ID: 305069
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: [C@H]12C[C@@H]3[C@@]4([C@]5(C1=O)C1=C(CC[C@@H]4C[N+]3(C[C@H]2C)[O-])OCCC1=C(C5)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C2CCOC3=C2[C@@]2(C1)C(=O)[C@@H]1C[C@@H]4[C@@]2(C)[C@H](CC3)C[N+]4(C[C@H]1C)[O-]
• InChI: InChI=1S/C23H29NO5/c1-12-10-24(27)11-13-4-5-17-19-14(6-7-29-17)16(21(26)28-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15?,18-,22-,23+,24?/m1/s1
• InChIKey: OHPSOIUFKKLGIW-QIQDTFLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,5R,6S,10S)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1^1,^5.0^2,^1^0.0^3,^8.0^1^7,^2^0]henicosa-13(20),17-dien-8-ium-8-olate
• IUPAC Traditional name: (1S,2S,3R,5R,6S,10S)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1^1,^5.0^2,^1^0.0^3,^8.0^1^7,^2^0]henicosa-13(20),17-dien-8-ium-8-olate
• Synonyms: Daphnilongeranin A N-oxide; Paxiphylline E

Database IDs

• CAS Number: 1092555-03-7

CALCULATED PROPERTIES

• Acid pKa: 17.582733
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6483643
• LogD (pH = 7.4): 0.649626
• Log P: 0.64964235
• Molar Refractivity: 108.5183 cm^3
• Polarizability: 41.465607 Å^3
• Polar Surface Area: 75.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5