(1S,9R)-11-{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 199461
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)CN3C[C@H]5c6n(c(=O)ccc6)C[C@H](C5)C3)CC[C@H]([C@@H]4CC[C@]2(O1)C)C
• Canonical SMILES: O=C1O[C@@]23[C@H](C1CN1C[C@H]4C[C@@H](C1)c1n(C4)c(=O)ccc1)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C
• InChI: InChI=1S/C26H34N2O4/c1-15-6-7-20-18(23(30)31-26(20)19(15)8-9-25(2)24(26)32-25)14-27-11-16-10-17(13-27)21-4-3-5-22(29)28(21)12-16/h3-5,15-20,24H,6-14H2,1-2H3/t15-,16-,17+,18?,19+,20+,24-,25-,26-/m1/s1
• InChIKey: XSIDNRVZPCLOKP-NDDQXXGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164255371
• PubChem CID: 16399405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1525784
• LogD (pH = 7.4): 0.44220626
• Log P: 2.0468576
• Molar Refractivity: 121.6645 cm^3
• Polarizability: 47.23542 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds