(1S,2R,5S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

• ChemBase ID: 208796
• Molecular Formular: C30H47NO4
• Molecular Mass: 485.69848
• Monoisotopic Mass: 485.35050899
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)CCN3CCCCC3)CC4)C)CC2)C[C@H]([C@@]1(C(=O)C)O)C)C
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]([C@]2(O)C(=O)C)C)C)C1)C)CCN1CCCCC1
• InChI: InChI=1S/C30H47NO4/c1-20-18-26-24-9-8-22-19-23(35-27(33)12-17-31-15-6-5-7-16-31)10-13-28(22,3)25(24)11-14-29(26,4)30(20,34)21(2)32/h8,20,23-26,34H,5-7,9-19H2,1-4H3/t20-,23+,24-,25+,26+,28+,29+,30+/m1/s1
• InChIKey: YFNPVWRSYRXVRN-RAEVXBBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,13R,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164264706
• PubChem CID: 16402433

CALCULATED PROPERTIES

• Acid pKa: 12.555879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5219967
• LogD (pH = 7.4): 3.1919146
• Log P: 4.618909
• Molar Refractivity: 139.0502 cm^3
• Polarizability: 55.07957 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds