methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate

• ChemBase ID: 305771
• Molecular Formular: C27H32O6
• Molecular Mass: 452.53938
• Monoisotopic Mass: 452.21988874
• SMILES: C1=C[C@@]2([C@H]3[C@](C1=O)([C@H]([C@]1([C@@H]([C@@H]3OC2)O[C@H]2C1=C([C@@H](C2)c1ccoc1)C)C)CC(=O)OC)C)C
• Canonical SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2
• InChI: InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1
• InChIKey: CWGBIWRWBCYASK-LMHNVORZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.0^2,^9.0^4,^8.0^1^5,^1^8]octadeca-7,13-dien-10-yl]acetate
• IUPAC Traditional name: methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.0^2,^9.0^4,^8.0^1^5,^1^8]octadeca-7,13-dien-10-yl]acetate
• Synonyms: 28-Deoxonimbolide

Database IDs

• CAS Number: 126005-94-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1687348
• LogD (pH = 7.4): 3.1687348
• Log P: 3.1687348
• Molar Refractivity: 121.9045 cm^3
• Polarizability: 47.669144 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder