1-[(1S,4S,9S,10S,14R,17S,19R,21S)-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: 186227
• Molecular Formular: C25H38O3
• Molecular Mass: 386.56742
• Monoisotopic Mass: 386.28209508
• 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)O)C)C
• Canonical SMILES: 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/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-/m0/s1
• InChIKey: ZNSPUNVBZGKQFL-NXTSCZIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,4S,9S,10S,14R,17S,19R,21S)-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-[(1S,4S,9S,10S,14R,17S,19R,21S)-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: 164242137
• PubChem CID: 16396518

CALCULATED PROPERTIES

• 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
• Acid pKa: 15.161241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.110089

PROPERTIES

Product Information

• Description: Stereoisom.
• Classification: Derivatives & analogs of Natural Compounds