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

• ChemBase ID: 185733
• Molecular Formular: C28H40O7
• Molecular Mass: 488.613
• Monoisotopic Mass: 488.27740362
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC4)CC(OC(=O)C)CC5)C)CC3)C[C@H]1OC(O2)(C)C)C)C(=O)COC(=O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)C)(C)C
• InChI: InChI=1S/C28H40O7/c1-16(29)32-15-23(31)28-24(34-25(3,4)35-28)14-22-20-8-7-18-13-19(33-17(2)30)9-11-26(18,5)21(20)10-12-27(22,28)6/h7,19-22,24H,8-15H2,1-6H3/t19?,20?,21?,22?,24-,26+,27+,28-/m1/s1
• InChIKey: YJFXDKLHILLZEN-VZGNWWSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,8S,9S,13R)-16-(acetyloxy)-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-8-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(4R,8S,9S,13R)-16-(acetyloxy)-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-8-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164241643
• PubChem CID: 16396374

CALCULATED PROPERTIES

• Acid pKa: 15.457642
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.526457
• LogD (pH = 7.4): 3.526457
• Log P: 3.526457
• Molar Refractivity: 128.7304 cm^3
• Polarizability: 51.445347 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds