(3S,7R)-7,14-dihydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

• ChemBase ID: 206778
• Molecular Formular: C19H28O5
• Molecular Mass: 336.42262
• Monoisotopic Mass: 336.193674
• SMILES: C1(=O)c2c(cc(cc2CCCCC[C@@H](O)CCC[C@@H](O1)C)O)OC
• Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCC[C@@H](CCCCC2)O
• InChI: InChI=1S/C19H28O5/c1-13-7-6-10-15(20)9-5-3-4-8-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,15,20-21H,3-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XIMOZTIBKXMZKJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7R)-7,14-dihydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
• IUPAC Traditional name: (3S,7R)-7,14-dihydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-2-benzoxacyclotetradecin-1-one

Database IDs

• PubChem SID: 164262688
• PubChem CID: 7092811

CALCULATED PROPERTIES

• Acid pKa: 8.64136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9414692
• LogD (pH = 7.4): 3.91773
• Log P: 3.9417806
• Molar Refractivity: 92.7333 cm^3
• Polarizability: 36.11437 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds