(1S,2R,5R,10R,11S,13R,15S)-5-(butanoyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-13-yl butanoate

• ChemBase ID: 209531
• 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)CCC)CC4)C)CC2)C[C@H](C1NC(=O)C)OC(=O)CCC)C
• Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](C2NC(=O)C)OC(=O)CCC)C)C1)C
• InChI: InChI=1S/C29H45NO5/c1-6-8-25(32)34-20-12-14-28(4)19(16-20)10-11-21-22(28)13-15-29(5)23(21)17-24(27(29)30-18(3)31)35-26(33)9-7-2/h10,20-24,27H,6-9,11-17H2,1-5H3,(H,30,31)/t20-,21-,22+,23+,24-,27?,28+,29+/m1/s1
• InChIKey: JRXLFNJQTLWQPW-BUKOFDBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5R,10R,11S,13R,15S)-5-(butanoyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl butanoate
• IUPAC Traditional name: (1S,2R,5R,10R,11S,13R,15S)-5-(butanoyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-13-yl butanoate

Database IDs

• PubChem SID: 164265441
• PubChem CID: 16402826

CALCULATED PROPERTIES

• Acid pKa: 15.745387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6076956
• LogD (pH = 7.4): 4.6076984
• Log P: 4.6076984
• Molar Refractivity: 134.7028 cm^3
• Polarizability: 53.728287 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds