(2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-one

• ChemBase ID: 183073
• Molecular Formular: C23H32O3S
• Molecular Mass: 388.56338
• Monoisotopic Mass: 388.20721588
• SMILES: [C@@]12(C(=CC(=O)CC2)C[C@H](C2C1CC[C@]1(C2CC[C@@]21OCC2)C)SC(=O)C)C
• Canonical SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2(C2C1C1CC[C@]3([C@]1(CC2)C)CCO3)C
• InChI: InChI=1S/C23H32O3S/c1-14(24)27-19-13-15-12-16(25)4-7-21(15,2)17-5-8-22(3)18(20(17)19)6-9-23(22)10-11-26-23/h12,17-20H,4-11,13H2,1-3H3/t17?,18?,19-,20?,21+,22+,23-/m1/s1
• InChIKey: QICBLZXMSFTNCM-GJXJMVOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxetane-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,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one

Database IDs

• PubChem SID: 164238983
• PubChem CID: 16395609

CALCULATED PROPERTIES

• Acid pKa: 18.00609
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5001874
• LogD (pH = 7.4): 3.5001874
• Log P: 3.5001874
• Molar Refractivity: 109.1051 cm^3
• Polarizability: 43.145023 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds