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

• ChemBase ID: 202365
• Molecular Formular: C30H43NO5
• Molecular Mass: 497.66612
• Monoisotopic Mass: 497.31412348
• SMILES: [C@]12(/C(=C(/C(=O)CCC(NC(=O)C)C)\C)/C(=O)CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)C
• Canonical SMILES: CC(=O)NC(CCC(=O)/C(=C/1\C(=O)CC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C)/C)C
• InChI: InChI=1S/C30H43NO5/c1-17(31-19(3)32)7-10-26(34)18(2)28-27(35)16-25-23-9-8-21-15-22(36-20(4)33)11-13-29(21,5)24(23)12-14-30(25,28)6/h8,17,22-25H,7,9-16H2,1-6H3,(H,31,32)/b28-18+/t17?,22?,23?,24?,25?,29-,30-/m0/s1
• InChIKey: QOQFATCOQCUIQF-LHPUBUSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14Z,15S)-14-(6-acetamido-3-oxoheptan-2-ylidene)-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,14Z,15S)-14-(6-acetamido-3-oxoheptan-2-ylidene)-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: 164258275
• PubChem CID: 16400118

CALCULATED PROPERTIES

• Acid pKa: 15.720931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7304833
• LogD (pH = 7.4): 3.7304838
• Log P: 3.7304838
• Molar Refractivity: 140.037 cm^3
• Polarizability: 54.707405 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds