(1R,2S,3R,5R,6S,10S,16R,17R)-17-(methoxycarbonyl)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.11,5.02,10.03,8.016,19]icos-13(19)-en-8-ium-8-olate

• ChemBase ID: 305037
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• 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-])CC[C@@H]1[C@@H](C5)C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@]23C4=C(CC[C@H]14)CC[C@H]1[C@]3(C)[C@H]3C[C@@H](C2=O)[C@H](C)C[N+]3(C1)[O-]
• InChI: InChI=1S/C23H31NO4/c1-12-10-24(27)11-14-6-4-13-5-7-15-17(21(26)28-3)9-23(19(13)15)20(25)16(12)8-18(24)22(14,23)2/h12,14-18H,4-11H2,1-3H3/t12-,14-,15-,16?,17-,18-,22-,23+,24?/m1/s1
• InChIKey: DLTJWHRTAHFESH-GVZXCQQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,5R,6S,10S,16R,17R)-17-(methoxycarbonyl)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.1^1,^5.0^2,^1^0.0^3,^8.0^1^6,^1^9]icos-13(19)-en-8-ium-8-olate
• IUPAC Traditional name: (1R,2S,3R,5R,6S,10S,16R,17R)-17-(methoxycarbonyl)-2,6-dimethyl-20-oxo-8-azahexacyclo[11.5.1.1^1,^5.0^2,^1^0.0^3,^8.0^1^6,^1^9]icos-13(19)-en-8-ium-8-olate
• Synonyms: Calyciphylline A

Database IDs

• CAS Number: 596799-30-3

CALCULATED PROPERTIES

• Acid pKa: 17.608536
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5753953
• LogD (pH = 7.4): 1.576658
• Log P: 1.5766743
• Molar Refractivity: 105.3229 cm^3
• Polarizability: 40.993633 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5