propan-2-yl 2-[(1S,14S)-4,11,15-trioxo-14-[2-oxo-2-(propan-2-yloxy)ethyl]-3,12-diazatetracyclo[10.3.1.13,14.05,10]heptadeca-5,7,9-trien-1-yl]acetate

• ChemBase ID: 184113
• Molecular Formular: C25H30N2O7
• Molecular Mass: 470.5149
• Monoisotopic Mass: 470.20530131
• SMILES: [C@]12(C(=O)[C@]3(CN(C(=O)c4c(C(=O)N(C3)C2)cccc4)C1)CC(=O)OC(C)C)CC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)C[C@]12CN3C[C@@](C2=O)(CN(C1)C(=O)c1c(C3=O)cccc1)CC(=O)OC(C)C)C
• InChI: InChI=1S/C25H30N2O7/c1-15(2)33-19(28)9-24-11-26-13-25(23(24)32,10-20(29)34-16(3)4)14-27(12-24)22(31)18-8-6-5-7-17(18)21(26)30/h5-8,15-16H,9-14H2,1-4H3/t24-,25+
• InChIKey: FYMPDLNRVDAJHV-PLQXJYEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(1S,14S)-4,11,15-trioxo-14-[2-oxo-2-(propan-2-yloxy)ethyl]-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-trien-1-yl]acetate
• IUPAC Traditional name: isopropyl 2-[(1S,12R,14S)-14-(2-isopropoxy-2-oxoethyl)-4,11,15-trioxo-3,12-diazatetracyclo[10.3.1.1^3,^1^4.0^5,^1^0]heptadeca-5,7,9-trien-1-yl]acetate

Database IDs

• PubChem SID: 164240023
• PubChem CID: 1097634

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3130103
• LogD (pH = 7.4): 1.3130147
• Log P: 1.3130149
• Molar Refractivity: 121.8606 cm^3
• Polarizability: 46.834023 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds