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

• ChemBase ID: 203853
• Molecular Formular: C30H38O5
• Molecular Mass: 478.61972
• Monoisotopic Mass: 478.27192432
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(c(c(c(c2C)C)C)C)C)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3c(C)c(C)c(c(c3C)C)C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C30H38O5/c1-18-11-10-14-25(31)13-9-7-8-12-24-15-26(16-28(32)29(24)30(33)35-18)34-17-27-22(5)20(3)19(2)21(4)23(27)6/h8,12,15-16,18,32H,7,9-11,13-14,17H2,1-6H3/b12-8+/t18-/m0/s1
• InChIKey: PAWIGCHVLAGHSR-HCWHUNCVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259763
• PubChem CID: 16400968

CALCULATED PROPERTIES

• Acid pKa: 9.582826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.8116045
• LogD (pH = 7.4): 8.808822
• Log P: 8.81164
• Molar Refractivity: 142.6404 cm^3
• Polarizability: 53.874664 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