(2S,6S,8R,9S,12R,14S)-8,12-dimethyl-5-[(3,3,5-trimethylazepan-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one

• ChemBase ID: 182553
• Molecular Formular: C24H39NO3
• Molecular Mass: 389.57136
• Monoisotopic Mass: 389.29299411
• SMILES: [C@@H]12O[C@@]1(CC[C@@H]1C2[C@@H]2[C@H](C(C(=O)O2)CN2CC(CC(CC2)C)(C)C)C[C@H]1C)C
• Canonical SMILES: CC1CCN(CC(C1)(C)C)CC1C(=O)O[C@H]2[C@H]1C[C@@H](C)[C@H]1C2[C@@H]2O[C@@]2(CC1)C
• InChI: InChI=1S/C24H39NO3/c1-14-7-9-25(13-23(3,4)11-14)12-18-17-10-15(2)16-6-8-24(5)21(28-24)19(16)20(17)27-22(18)26/h14-21H,6-13H2,1-5H3/t14?,15-,16+,17+,18?,19?,20+,21+,24-/m1/s1
• InChIKey: CYCHSGXOIJOGQH-JRSWDHHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6S,8R,9S,12R,14S)-8,12-dimethyl-5-[(3,3,5-trimethylazepan-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one
• IUPAC Traditional name: (2S,6S,8R,9S,12R,14S)-8,12-dimethyl-5-[(3,3,5-trimethylazepan-1-yl)methyl]-3,13-dioxatetracyclo[7.5.0.0^2,^6.0^1^2,^1^4]tetradecan-4-one

Database IDs

• PubChem SID: 164238463
• PubChem CID: 45490403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.64295805
• LogD (pH = 7.4): 1.4049655
• Log P: 4.116991
• Molar Refractivity: 109.7875 cm^3
• Polarizability: 44.270596 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds