(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-(morpholin-4-yl)propanoate

• ChemBase ID: 210714
• Molecular Formular: C29H45NO5
• Molecular Mass: 487.6713
• Monoisotopic Mass: 487.32977355
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)CCN3CCOCC3)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)CCN1CCOCC1
• InChI: InChI=1S/C29H45NO5/c1-19-17-25-23-6-5-21-18-22(35-26(32)9-12-30-13-15-34-16-14-30)7-10-27(21,3)24(23)8-11-28(25,4)29(19,33)20(2)31/h5,19,22-25,33H,6-18H2,1-4H3/t19-,22+,23-,24+,25+,27+,28+,29+/m1/s1
• InChIKey: UEBUFYWOGSAVPX-FCWLDKDCSA-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-(morpholin-4-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-(morpholin-4-yl)propanoate

Database IDs

• PubChem SID: 164266624
• PubChem CID: 16403451

CALCULATED PROPERTIES

• Acid pKa: 12.5558
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3989255
• LogD (pH = 7.4): 3.4831998
• Log P: 3.5500424
• Molar Refractivity: 135.9827 cm^3
• Polarizability: 53.935223 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds