(1'S)-7'-phenyl-3H-10',17'-diazaspiro[2-benzofuran-1,9'-tetracyclo[8.7.0.01,6.011,16]heptadecane]-11'(16'),12',14'-trien-3-one hydrate

• ChemBase ID: 182810
• Molecular Formular: C28H28N2O3
• Molecular Mass: 440.53352
• Monoisotopic Mass: 440.20999277
• SMILES: N12C3(OC(=O)c4c3cccc4)CC(C3[C@]1(Nc1c2cccc1)CCCC3)c1ccccc1.O
• Canonical SMILES: O=C1OC2(c3c1cccc3)CC(c1ccccc1)C1[C@@]3(N2c2ccccc2N3)CCCC1.O
• InChI: InChI=1S/C28H26N2O2.H2O/c31-26-20-12-4-5-14-23(20)28(32-26)18-21(19-10-2-1-3-11-19)22-13-8-9-17-27(22)29-24-15-6-7-16-25(24)30(27)28;/h1-7,10-12,14-16,21-22,29H,8-9,13,17-18H2;1H2/t21?,22?,27-,28?;/m0./s1
• InChIKey: ZDZLTAAJABPXLC-IIXKPMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S)-7'-phenyl-3H-10',17'-diazaspiro[2-benzofuran-1,9'-tetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadecane]-11'(16'),12',14'-trien-3-one hydrate
• IUPAC Traditional name: (1'S)-7'-phenyl-10',17'-diazaspiro[2-benzofuran-1,9'-tetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadecane]-11'(16'),12',14'-trien-3-one hydrate

Database IDs

• PubChem SID: 164238720
• PubChem CID: 16395542

CALCULATED PROPERTIES

• Acid pKa: 14.723985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.783416
• LogD (pH = 7.4): 6.783913
• Log P: 6.7839193
• Molar Refractivity: 126.6753 cm^3
• Polarizability: 48.036396 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds