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

• ChemBase ID: 203221
• Molecular Formular: C30H33NO6
• Molecular Mass: 503.58612
• Monoisotopic Mass: 503.23078778
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc(c2C(=O)O[C@H](CCCC(=O)CCC/C=C/c2c1)C)O
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCC(=O)c3c(C)n(c4c3cccc4)C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C30H33NO6/c1-19-10-9-13-22(32)12-6-4-5-11-21-16-23(17-26(33)29(21)30(35)37-19)36-18-27(34)28-20(2)31(3)25-15-8-7-14-24(25)28/h5,7-8,11,14-17,19,33H,4,6,9-10,12-13,18H2,1-3H3/b11-5+/t19-/m0/s1
• InChIKey: AGJTXOCMHQNEBQ-RXERPNITSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259131
• PubChem CID: 16400606

CALCULATED PROPERTIES

• Acid pKa: 9.578384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.2742453
• LogD (pH = 7.4): 6.271435
• Log P: 6.2742815
• Molar Refractivity: 143.8564 cm^3
• Polarizability: 55.682846 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds