methyl (2S)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate

• ChemBase ID: 305242
• Molecular Formular: C27H34O8
• Molecular Mass: 486.55406
• Monoisotopic Mass: 486.22536805
• SMILES: C1[C@H]2C(=C)[C@@]3([C@@](C1)([C@@H](OC(=O)C3)c1cocc1)C)O[C@@H]1[C@]2([C@H](C(C(=O)C1)(C)C)[C@@H](C(=O)OC)O)C
• Canonical SMILES: COC(=O)[C@H]([C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)c1cocc1)O
• InChI: InChI=1S/C27H34O8/c1-14-16-7-9-25(4)22(15-8-10-33-13-15)34-19(29)12-27(14,25)35-18-11-17(28)24(2,3)21(26(16,18)5)20(30)23(31)32-6/h8,10,13,16,18,20-22,30H,1,7,9,11-12H2,2-6H3/t16-,18-,20-,21-,22-,25-,26-,27-/m0/s1
• InChIKey: GOYZKWCPWBKPIG-KDSQYEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^1,^1^2.0^3,^8]heptadecan-7-yl]-2-hydroxyacetate
• IUPAC Traditional name: methyl (2S)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0^1,^1^2.0^3,^8]heptadecan-7-yl]-2-hydroxyacetate
• Synonyms: Methyl 6-hydroxyangolensate

Database IDs

• CAS Number: 22255-07-8

CALCULATED PROPERTIES

• Acid pKa: 12.418758
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.025243
• LogD (pH = 7.4): 3.025239
• Log P: 3.025243
• Molar Refractivity: 122.8113 cm^3
• Polarizability: 49.39174 Å^3
• Polar Surface Area: 112.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.5