(1S,4S,9S,10S,14R,17S,19R,21S)-9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docosan-17-yl acetate

• ChemBase ID: 186204
• Molecular Formular: C27H40O4
• Molecular Mass: 428.6041
• Monoisotopic Mass: 428.29265976
• SMILES: [C@]123O[C@H]1C[C@H]1C4[C@@]([C@]5([C@H](C4)CCCC5)C(=O)C)(CCC1[C@]2(CC[C@@H](C3)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@@]3(C1)O[C@H]3C[C@@H]1C2CC[C@]2(C1C[C@H]1[C@]2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C27H40O4/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23-27(31-23)15-19(30-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23H,5-15H2,1-4H3/t18-,19-,20+,21?,22?,23-,24-,25+,26-,27-/m0/s1
• InChIKey: UOCUEIOMIAYZNI-LOSREHFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,9S,10S,14R,17S,19R,21S)-9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0^2,^1^0.0^4,^9.0^1^4,^1^9.0^1^9,^2^1]docosan-17-yl acetate
• IUPAC Traditional name: (1S,4S,9S,10S,14R,17S,19R,21S)-9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0^2,^1^0.0^4,^9.0^1^4,^1^9.0^1^9,^2^1]docosan-17-yl acetate

Database IDs

• PubChem SID: 164242114
• PubChem CID: 16396508

CALCULATED PROPERTIES

• Acid pKa: 19.199446
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.551214
• LogD (pH = 7.4): 4.551214
• Log P: 4.551214
• Molar Refractivity: 117.8435 cm^3
• Polarizability: 47.61568 Å^3
• Polar Surface Area: 55.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds