methyl (2S)-2-(acetyloxy)-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]acetate

• ChemBase ID: 305235
• Molecular Formular: C29H36O9
• Molecular Mass: 528.59074
• Monoisotopic Mass: 528.23593273
• 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)OC(=O)C)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)OC(=O)C
• InChI: InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22-,23-,24-,27-,28-,29-/m0/s1
• InChIKey: QSQFOIMEVMOMIJ-VECKENKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(acetyloxy)-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]acetate
• IUPAC Traditional name: methyl (2S)-2-(acetyloxy)-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]acetate
• Synonyms: Methyl 6-acetoxyangolensate

Database IDs

• CAS Number: 16566-88-4

CALCULATED PROPERTIES

• Acid pKa: 18.010618
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4663684
• LogD (pH = 7.4): 3.4663684
• Log P: 3.4663684
• Molar Refractivity: 131.9628 cm^3
• Polarizability: 53.243107 Å^3
• Polar Surface Area: 118.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder