(2R,5S,9R,10R,12S,14S,15R,19S,26S)-12-hydroxy-3,8,12,19,23-pentamethyl-7,24-dioxo-6,18,25-trioxaoctacyclo[13.11.1.01,17.02,14.04,13.05,9.019,27.022,26]heptacos-3-en-10-yl acetate

• ChemBase ID: 206367
• Molecular Formular: C31H40O8
• Molecular Mass: 540.6445
• Monoisotopic Mass: 540.27231824
• SMILES: C123[C@H]4C(=C5[C@H]6OC(=O)C([C@@H]6[C@@H](C[C@@](C5[C@H]4[C@@H]4C1[C@@](OC3C4)(CCC1[C@@H]2OC(=O)C1C)C)(O)C)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@](C)(O)C2C(=C([C@H]3[C@@H]2[C@H]2CC4C53C2[C@](O4)(C)CCC2[C@@H]5OC(=O)C2C)C)[C@@H]2[C@@H]1C(C)C(=O)O2
• InChI: InChI=1S/C31H40O8/c1-11-15-7-8-30(6)25-16-9-18(39-30)31(25,26(15)38-27(11)33)22-12(2)20-23(21(16)22)29(5,35)10-17(36-14(4)32)19-13(3)28(34)37-24(19)20/h11,13,15-19,21-26,35H,7-10H2,1-6H3/t11?,13?,15?,16?,17-,18?,19-,21+,22+,23?,24+,25?,26+,29+,30+,31?/m1/s1
• InChIKey: AKZQBLRYXJCNGK-PMRGKDBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,9R,10R,12S,14S,15R,19S,26S)-12-hydroxy-3,8,12,19,23-pentamethyl-7,24-dioxo-6,18,25-trioxaoctacyclo[13.11.1.0^1,^1^7.0^2,^1^4.0^4,^1^3.0^5,^9.0^1^9,^2^7.0^2^2,^2^6]heptacos-3-en-10-yl acetate
• IUPAC Traditional name: (2R,5S,9R,10R,12S,14S,15R,19S,26S)-12-hydroxy-3,8,12,19,23-pentamethyl-7,24-dioxo-6,18,25-trioxaoctacyclo[13.11.1.0^1,^1^7.0^2,^1^4.0^4,^1^3.0^5,^9.0^1^9,^2^7.0^2^2,^2^6]heptacos-3-en-10-yl acetate

Database IDs

• PubChem SID: 164262277
• PubChem CID: 16401593

CALCULATED PROPERTIES

• Acid pKa: 14.618364
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.456461
• LogD (pH = 7.4): 1.456461
• Log P: 1.456461
• Molar Refractivity: 137.2675 cm^3
• Polarizability: 55.445705 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds