(1S,9R)-11-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216214
• Molecular Formular: C31H34N2O5
• Molecular Mass: 514.61206
• Monoisotopic Mass: 514.2467722
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(c5c(oc4=O)cc4OC6(CCc4c5)CCCCC6)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C31H34N2O5/c1-19-23-13-21-8-11-31(9-3-2-4-10-31)38-26(21)15-27(23)37-30(36)24(19)14-29(35)32-16-20-12-22(18-32)25-6-5-7-28(34)33(25)17-20/h5-7,13,15,20,22H,2-4,8-12,14,16-18H2,1H3/t20-,22+/m1/s1
• InChIKey: NHYFACJFRYPXIV-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272124
• PubChem CID: 16406639

CALCULATED PROPERTIES

• Acid pKa: 14.744461
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2058907
• LogD (pH = 7.4): 3.2058911
• Log P: 3.2058911
• Molar Refractivity: 145.5822 cm^3
• Polarizability: 55.110474 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds