(3S)-16-hydroxy-3-methyl-14-[(2-methylnaphthalen-1-yl)methoxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 206506
• Molecular Formular: C30H32O5
• Molecular Mass: 472.57208
• Monoisotopic Mass: 472.22497412
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c3c(ccc2C)cccc3)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3c(C)ccc4c3cccc4)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C30H32O5/c1-20-15-16-22-10-6-7-14-26(22)27(20)19-34-25-17-23-11-4-3-5-12-24(31)13-8-9-21(2)35-30(33)29(23)28(32)18-25/h4,6-7,10-11,14-18,21,32H,3,5,8-9,12-13,19H2,1-2H3/b11-4+/t21-/m0/s1
• InChIKey: UINLHSBPGMDTHH-XOGVDACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-16-hydroxy-3-methyl-14-[(2-methylnaphthalen-1-yl)methoxy]-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-16-hydroxy-3-methyl-14-[(2-methylnaphthalen-1-yl)methoxy]-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164262416
• PubChem CID: 16401622

CALCULATED PROPERTIES

• Acid pKa: 9.582811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.7473955
• LogD (pH = 7.4): 7.744613
• Log P: 7.747431
• Molar Refractivity: 138.9258 cm^3
• Polarizability: 54.339306 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds