methyl 2-[(1S,2S,5S,6R,10S,11R,13R,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate

• ChemBase ID: 305052
• Molecular Formular: C27H34O9
• Molecular Mass: 502.55346
• Monoisotopic Mass: 502.22028267
• SMILES: [C@@H]1(C([C@H]2[C@H]3C[C@@]4([C@@]([C@]1(C3=O)C)(CC[C@@]1([C@]4(CC(=O)O[C@H]1c1cocc1)O)C)O)O2)(C)C)CC(=O)OC
• Canonical SMILES: COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@]34[C@]([C@@]1(C)C(=O)[C@@H]2C3)(O)CC[C@@]1([C@@]4(O)CC(=O)O[C@H]1c1ccoc1)C
• InChI: InChI=1S/C27H34O9/c1-22(2)16(10-17(28)33-5)24(4)19(30)15-11-27(36-21(15)22)25(24,31)8-7-23(3)20(14-6-9-34-13-14)35-18(29)12-26(23,27)32/h6,9,13,15-16,20-21,31-32H,7-8,10-12H2,1-5H3/t15-,16-,20-,21+,23-,24+,25-,26-,27-/m0/s1
• InChIKey: DRIQPOSLYIEZJT-LYIMAOQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(1S,2S,5S,6R,10S,11R,13R,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^1^1,^1^4.0^2,^1^1.0^5,^1^0]octadecan-16-yl]acetate
• IUPAC Traditional name: methyl 2-[(1S,2S,5S,6R,10S,11R,13R,14R,16S)-6-(furan-3-yl)-2,10-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.1^1^1,^1^4.0^2,^1^1.0^5,^1^0]octadecan-16-yl]acetate
• Synonyms: 6-Deoxy-9α-hydroxycedrodorin

Database IDs

• CAS Number: 247036-52-8

CALCULATED PROPERTIES

• Acid pKa: 12.674602
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7939081
• LogD (pH = 7.4): 1.7939059
• Log P: 1.7939081
• Molar Refractivity: 122.5381 cm^3
• Polarizability: 49.592678 Å^3
• Polar Surface Area: 132.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder