methyl (1S,9S,12R,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-10-carboxylate

• ChemBase ID: 207334
• Molecular Formular: C23H30N2O3
• Molecular Mass: 382.4959
• Monoisotopic Mass: 382.22564283
• SMILES: [C@@]123[C@@H](N(c4c1cccc4)C(=O)C)C(C[C@@]1([C@@H]2N(CC3)CCC1)CC)C(=O)OC
• Canonical SMILES: COC(=O)C1C[C@@]2(CC)CCCN3[C@@H]2[C@@]2([C@H]1N(C(=O)C)c1c2cccc1)CC3
• InChI: InChI=1S/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/t16?,19-,21-,22+,23-/m0/s1
• InChIKey: DHHMVJWGDXKKSV-HFOUZCJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,9S,12R,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5-triene-10-carboxylate
• IUPAC Traditional name: methyl (1S,9S,12R,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5-triene-10-carboxylate

Database IDs

• PubChem SID: 164263244
• PubChem CID: 16401824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.98688084
• LogD (pH = 7.4): -0.015177151
• Log P: 2.4653513
• Molar Refractivity: 106.6636 cm^3
• Polarizability: 42.20364 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Genuine Natural Compounds