(1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-1H-indol-3-ylmethylidene]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carbohydrazide

• ChemBase ID: 186788
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC1(O3)CCCCC1)C(=O)N/N=C/c1c[nH]c3c1cccc3)OC1(O2)CCCCC1
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3)N/N=C/c1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H33N3O6/c31-24(30-29-16-17-15-28-19-10-4-3-9-18(17)19)22-20-21(34-26(33-20)11-5-1-6-12-26)23-25(32-22)36-27(35-23)13-7-2-8-14-27/h3-4,9-10,15-16,20-23,25,28H,1-2,5-8,11-14H2,(H,30,31)/b29-16+/t20-,21+,22+,23-,25-/m1/s1
• InChIKey: RAQQAYSKOLXPNE-ZHCKMIPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-1H-indol-3-ylmethylidene]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carbohydrazide
• IUPAC Traditional name: (1'S,2'R,6'R,8'S,9'R)-N'-[(1E)-1H-indol-3-ylmethylidene]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carbohydrazide

Database IDs

• PubChem SID: 164242698
• PubChem CID: 16396661

CALCULATED PROPERTIES

• Acid pKa: 11.456258
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.7327843
• LogD (pH = 7.4): 4.7327957
• Log P: 4.7328305
• Molar Refractivity: 129.6854 cm^3
• Polarizability: 52.288624 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers (3:1)
• Classification: Rare Derivatives of Natural Compounds