2-[(1R,2S,4R,8S,9S,12S,13S,16R,18S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-8-yl]-2-oxoethyl acetate

• ChemBase ID: 209088
• Molecular Formular: C26H40O6
• Molecular Mass: 448.5922
• Monoisotopic Mass: 448.282489
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5([C@@H](CC4)C[C@@H](CC5)O)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)COC(=O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(OC(O1)(C)C)C(=O)COC(=O)C)C)C
• InChI: InChI=1S/C26H40O6/c1-15(27)30-14-21(29)26-22(31-23(2,3)32-26)13-20-18-7-6-16-12-17(28)8-10-24(16,4)19(18)9-11-25(20,26)5/h16-20,22,28H,6-14H2,1-5H3/t16-,17+,18+,19-,20-,22+,24-,25-,26+/m0/s1
• InChIKey: LMRPLLZUGUXFDJ-OHXQFZBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,4R,8S,9S,12S,13S,16R,18S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-8-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1R,2S,4R,8S,9S,12S,13S,16R,18S)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan-8-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164264998
• PubChem CID: 16402597

CALCULATED PROPERTIES

• Acid pKa: 15.4576435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4909112
• LogD (pH = 7.4): 3.4909112
• Log P: 3.4909112
• Molar Refractivity: 118.7289 cm^3
• Polarizability: 47.84578 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds