(2R,5S,10S,14R,15S)-14-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyl-13-oxotetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 206541
• Molecular Formular: C31H47NO5
• Molecular Mass: 513.70858
• Monoisotopic Mass: 513.34542361
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC(=O)[C@@H]1[C@@H](C(=O)CC[C@H](CNC(=O)C)C)C)C
• Canonical SMILES: C[C@H](CCC(=O)[C@H]([C@H]1C(=O)CC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)CNC(=O)C
• InChI: InChI=1S/C31H47NO5/c1-18(17-32-20(3)33)7-10-27(35)19(2)29-28(36)16-26-24-9-8-22-15-23(37-21(4)34)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,29H,7,9-17H2,1-6H3,(H,32,33)/t18-,19-,23+,24-,25?,26?,29+,30+,31+/m1/s1
• InChIKey: PFKRRQPKHNIBNN-BONISTNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,10S,14R,15S)-14-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyl-13-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,5S,10S,14R,15S)-14-[(2S,6R)-7-acetamido-6-methyl-3-oxoheptan-2-yl]-2,15-dimethyl-13-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164262451
• PubChem CID: 16401629

CALCULATED PROPERTIES

• Acid pKa: 15.857956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.060753
• LogD (pH = 7.4): 4.0607533
• Log P: 4.0607533
• Molar Refractivity: 144.0556 cm^3
• Polarizability: 56.790035 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds