methyl (1R,9R,10S,11R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

• ChemBase ID: 224022
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: [C@]123[C@H]([C@]([C@@H](C4([C@@H]1N(CC3)CC=C4)CC)OC(=O)C)(C(=O)OC)O)N(c1c2ccc(c1)OC)C
• Canonical SMILES: COC(=O)[C@@]1(O)[C@H](OC(=O)C)C2(CC)C=CCN3[C@@H]2[C@@]2([C@H]1N(C)c1c2ccc(c1)OC)CC3
• InChI: InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23?,24+,25-/m0/s1
• InChIKey: CXBGOBGJHGGWIE-KKFURDAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,9R,10S,11R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• IUPAC Traditional name: methyl (1R,9R,10S,11R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Database IDs

• PubChem SID: 164279932
• PubChem CID: 16596

CALCULATED PROPERTIES

• Acid pKa: 10.868158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1257739
• LogD (pH = 7.4): 0.5863102
• Log P: 1.8826375
• Molar Refractivity: 122.2981 cm^3
• Polarizability: 47.688213 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds