(2R,2'R,5'S,10'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5-one

• ChemBase ID: 206029
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: [C@]12([C@@]3(OC(=O)CC3)CCC1[C@H]1C([C@@]3(C(=C[C@H](CC3)O)CC1)C)CC2)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)C
• InChI: InChI=1S/C22H32O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,15-18,23H,3-12H2,1-2H3/t15-,16+,17?,18?,20-,21-,22+/m0/s1
• InChIKey: UITNBJRZYAEYLY-AYKJRTKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2'R,5'S,10'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5-one
• IUPAC Traditional name: (2R,2'R,5'S,10'R,15'S)-5'-hydroxy-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5-one

Database IDs

• PubChem SID: 164261939
• PubChem CID: 16401504

CALCULATED PROPERTIES

• Acid pKa: 17.504416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.545982
• LogD (pH = 7.4): 3.545982
• Log P: 3.545982
• Molar Refractivity: 97.2636 cm^3
• Polarizability: 38.746178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds