(1S,2R,5R,10R,11S,13R,15S)-14-acetamido-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl propanoate

• ChemBase ID: 209244
• Molecular Formular: C27H41NO5
• Molecular Mass: 459.61814
• Monoisotopic Mass: 459.29847342
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)CC)CC4)C)CC2)C[C@H](C1NC(=O)C)OC(=O)CC)C
• Canonical SMILES: CCC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](C2NC(=O)C)OC(=O)CC)C)C1)C
• InChI: InChI=1S/C27H41NO5/c1-6-23(30)32-18-10-12-26(4)17(14-18)8-9-19-20(26)11-13-27(5)21(19)15-22(33-24(31)7-2)25(27)28-16(3)29/h8,18-22,25H,6-7,9-15H2,1-5H3,(H,28,29)/t18-,19-,20+,21+,22-,25?,26+,27+/m1/s1
• InChIKey: YLSBYTIIDBNZDJ-CCYLLPHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10R,11S,13R,15S)-14-acetamido-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl propanoate
• IUPAC Traditional name: (1S,2R,5R,10R,11S,13R,15S)-14-acetamido-2,15-dimethyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl propanoate

Database IDs

• PubChem SID: 164265154
• PubChem CID: 16402679

CALCULATED PROPERTIES

• Acid pKa: 15.71435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7185583
• LogD (pH = 7.4): 3.718561
• Log P: 3.7185612
• Molar Refractivity: 125.5008 cm^3
• Polarizability: 50.05064 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds