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

• ChemBase ID: 218343
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• SMILES: [C@@]123O[C@@H]1CC1C4[C@@](C5(C(C4)CCCC5)C(=O)C)(CCC1[C@]2(CCC(C3)O)C)C
• Canonical SMILES: OC1CC[C@]2([C@]3(C1)O[C@@H]3CC1C2CC[C@]2(C1CC1C2(CCCC1)C(=O)C)C)C
• InChI: InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3/t16?,17?,18?,19?,20?,21-,22+,23-,24?,25-/m1/s1
• InChIKey: ZNSPUNVBZGKQFL-JCJPUTOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(10S,14R,19S,21R)-17-hydroxy-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-9-yl]ethan-1-one
• IUPAC Traditional name: 1-[(10S,14R,19S,21R)-17-hydroxy-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-9-yl]ethanone

Database IDs

• PubChem SID: 164274253
• PubChem CID: 16408313

CALCULATED PROPERTIES

• Acid pKa: 15.161241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.110089
• LogD (pH = 7.4): 4.110089
• Log P: 4.110089
• Molar Refractivity: 108.692 cm^3
• Polarizability: 43.783802 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds