(1S,2R,5S,10R,11S,15S)-2,15-dimethyl-5-(oxan-2-yloxy)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase ID: 209562
• Molecular Formular: C24H36O3
• Molecular Mass: 372.54084
• Monoisotopic Mass: 372.26644501
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CCC1=O)C)C[C@@H](OC1OCCCC1)CC2)C
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC1CCCCO1
• InChI: InChI=1S/C24H36O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-20,22H,3-5,7-15H2,1-2H3/t17-,18-,19-,20-,22?,23-,24-/m0/s1
• InChIKey: NIXXKMPUWREKQR-RULOFDISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-5-(oxan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-2,15-dimethyl-5-(oxan-2-yloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one

Database IDs

• PubChem SID: 164265472
• PubChem CID: 15595092

CALCULATED PROPERTIES

• Acid pKa: 19.957706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.905399
• LogD (pH = 7.4): 4.905399
• Log P: 4.905399
• Molar Refractivity: 107.4436 cm^3
• Polarizability: 42.502888 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds