methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

• ChemBase ID: 185462
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: c12[nH]c3c(c1CCN1[C@H]2C[C@@H]2C(=CO[C@H]([C@@H]2C1)C)C(=O)OC)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC
• InChI: InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12-,16-,17-,20-/m0/s1
• InChIKey: KXEMQEGRZWUKJS-RURTYGRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
• IUPAC Traditional name: methyl (1S,15S,16S,20S)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

Database IDs

• PubChem SID: 164241372
• PubChem CID: 72313

CALCULATED PROPERTIES

• Acid pKa: 16.289875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32292023
• LogD (pH = 7.4): 1.9920104
• Log P: 2.395055
• Molar Refractivity: 106.2996 cm^3
• Polarizability: 42.459007 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds