(1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8,13-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-12-one

• ChemBase ID: 181200
• Molecular Formular: C23H35NO7
• Molecular Mass: 437.5265
• Monoisotopic Mass: 437.24135247
• SMILES: [C@]12([C@]3([C@@H]4C5[C@]6(C1C[C@@H]([C@@H]2OC)[C@H](C3)OC)C([C@](C(=O)N5CC)(CC[C@@H]6OC)O)C4)O)O
• Canonical SMILES: CO[C@H]1C[C@]2(O)[C@H]3CC4[C@@]5(C6C[C@H]1[C@@H]([C@]26O)OC)C3N(CC)C(=O)[C@]4(O)CC[C@@H]5OC
• InChI: InChI=1S/C23H35NO7/c1-5-24-17-12-9-14-20(26,19(24)25)7-6-16(30-3)22(14,17)15-8-11-13(29-2)10-21(12,27)23(15,28)18(11)31-4/h11-18,26-28H,5-10H2,1-4H3/t11-,12+,13+,14?,15?,16+,17?,18+,20+,21+,22+,23+/m1/s1
• InChIKey: WFOVRMFQRJPLGE-NRXLEKPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8,13-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-12-one
• IUPAC Traditional name: (1S,3S,4S,5R,6S,8S,9S,13S,16S)-11-ethyl-3,8,13-trihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-12-one

Database IDs

• PubChem SID: 164237110
• PubChem CID: 16395149

CALCULATED PROPERTIES

• Acid pKa: 12.247782
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6997284
• LogD (pH = 7.4): -1.6997344
• Log P: -1.6997283
• Molar Refractivity: 109.2349 cm^3
• Polarizability: 43.98453 Å^3
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds