(1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate

• ChemBase ID: 208653
• Molecular Formular: C28H39NO3
• Molecular Mass: 437.61416
• Monoisotopic Mass: 437.29299411
• SMILES: [C@@]12([C@H]([C@H]3[C@@H](c4c(cc(OC(=O)CCN5CC(CCC5)(C)C)cc4)CC3)CC2)CCC1=O)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)CCN1CCCC(C1)(C)C
• InChI: InChI=1S/C28H39NO3/c1-27(2)13-4-15-29(18-27)16-12-26(31)32-20-6-8-21-19(17-20)5-7-23-22(21)11-14-28(3)24(23)9-10-25(28)30/h6,8,17,22-24H,4-5,7,9-16,18H2,1-3H3/t22-,23-,24+,28+/m1/s1
• InChIKey: KDYPCXIDBCQDOZ-DFIMXKNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate
• IUPAC Traditional name: (1S,10R,11S,15S)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl 3-(3,3-dimethylpiperidin-1-yl)propanoate

Database IDs

• PubChem SID: 164264563
• PubChem CID: 1784892

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7852793
• LogD (pH = 7.4): 4.415929
• Log P: 5.941706
• Molar Refractivity: 127.374 cm^3
• Polarizability: 50.116867 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds