(1'S,2S,2'R,10'R,11'S,15'S)-4-(2-iodoacetyl)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-one

• ChemBase ID: 191531
• Molecular Formular: C25H36INO3
• Molecular Mass: 525.46271
• Monoisotopic Mass: 525.17399202
• SMILES: N1(C(O[C@@]2([C@@]3([C@H]([C@H]4[C@@H]([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)CC2)C)C1)(C)C)C(=O)CI
• Canonical SMILES: ICC(=O)N1C[C@]2(OC1(C)C)CC[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@]21C
• InChI: InChI=1S/C25H36INO3/c1-22(2)27(21(29)14-26)15-25(30-22)12-9-20-18-6-5-16-13-17(28)7-10-23(16,3)19(18)8-11-24(20,25)4/h13,18-20H,5-12,14-15H2,1-4H3/t18-,19+,20+,23+,24+,25-/m1/s1
• InChIKey: AHMCITDLGPUKFA-KTEOLQIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2S,2'R,10'R,11'S,15'S)-4-(2-iodoacetyl)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one
• IUPAC Traditional name: (1'S,2S,2'R,10'R,11'S,15'S)-4-(2-iodoacetyl)-2',5,5,15'-tetramethylspiro[1,4-oxazolidine-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one

Database IDs

• PubChem SID: 164247441
• PubChem CID: 16397677

CALCULATED PROPERTIES

• Acid pKa: 19.086725
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.53959
• LogD (pH = 7.4): 4.53959
• Log P: 4.53959
• Molar Refractivity: 127.1493 cm^3
• Polarizability: 49.76496 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds