(1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 3-(morpholin-4-yl)propanoate

• ChemBase ID: 209026
• Molecular Formular: C26H41NO4
• Molecular Mass: 431.60804
• Monoisotopic Mass: 431.3035588
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@@H](OC(=O)CCN1CCOCC1)CC2)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C)CCN1CCOCC1
• InChI: InChI=1S/C26H41NO4/c1-25-10-7-19(31-24(29)9-12-27-13-15-30-16-14-27)17-18(25)3-4-20-21-5-6-23(28)26(21,2)11-8-22(20)25/h18-22H,3-17H2,1-2H3/t18-,19-,20-,21-,22-,25-,26-/m0/s1
• InChIKey: KAKVHSSQEBAXOC-NTZZUUETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-(morpholin-4-yl)propanoate
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 3-(morpholin-4-yl)propanoate

Database IDs

• PubChem SID: 164264936
• PubChem CID: 11876328

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9673038
• LogD (pH = 7.4): 4.0515814
• Log P: 4.1184206
• Molar Refractivity: 120.1633 cm^3
• Polarizability: 48.0297 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds