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

• ChemBase ID: 192719
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: [C@@]12([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC4)C[C@H](OC(=O)C)CC5)C)CC3)C[C@H]1OC(O2)(C)C)C)C#N
• Canonical SMILES: N#C[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CC=C1[C@]2(C)CC[C@H](C1)OC(=O)C)(C)C
• InChI: InChI=1S/C25H35NO4/c1-15(27)28-17-8-10-23(4)16(12-17)6-7-18-19(23)9-11-24(5)20(18)13-21-25(24,14-26)30-22(2,3)29-21/h6,17-21H,7-13H2,1-5H3/t17-,18-,19+,20+,21-,23+,24+,25-/m1/s1
• InChIKey: DMKUMCNIXLRUCC-WEPYGHLGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248629
• PubChem CID: 11874475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.630903
• LogD (pH = 7.4): 3.630903
• Log P: 3.630903
• Molar Refractivity: 113.3049 cm^3
• Polarizability: 44.889626 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds