(3S)-14,16-bis(benzyloxy)-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 199209
• Molecular Formular: C32H34O5
• Molecular Mass: 498.60936
• Monoisotopic Mass: 498.24062419
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3)cc(c2C(=O)O[C@H](CCC1)C)OCc1ccccc1
• InChI: InChI=1S/C32H34O5/c1-24-12-11-19-28(33)18-10-4-9-17-27-20-29(35-22-25-13-5-2-6-14-25)21-30(31(27)32(34)37-24)36-23-26-15-7-3-8-16-26/h2-3,5-9,13-17,20-21,24H,4,10-12,18-19,22-23H2,1H3/b17-9+/t24-/m0/s1
• InChIKey: XVMZYHUTEMOREA-CKRLVEJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14,16-bis(benzyloxy)-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14,16-bis(benzyloxy)-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164255119
• PubChem CID: 16399357

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.4649
• LogD (pH = 7.4): 7.4649
• Log P: 7.4649
• Molar Refractivity: 146.5293 cm^3
• Polarizability: 56.567608 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds