(1S,2S,5R,7S,10R,11S,13S,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl (4S)-5-(acetyloxy)-4-methylpentanoate

• ChemBase ID: 208759
• Molecular Formular: C31H49NO7
• Molecular Mass: 547.72326
• Monoisotopic Mass: 547.35090291
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H](OC(=O)C)CC4)CC3)C)CC2)C[C@@H](C1NC(=O)C)OC(=O)CC[C@@H](COC(=O)C)C)C
• Canonical SMILES: C[C@H](COC(=O)C)CCC(=O)O[C@H]1C[C@@H]2[C@](C1NC(=O)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)C
• InChI: InChI=1S/C31H49NO7/c1-18(17-37-20(3)34)7-10-28(36)39-27-16-26-24-9-8-22-15-23(38-21(4)35)11-13-30(22,5)25(24)12-14-31(26,6)29(27)32-19(2)33/h18,22-27,29H,7-17H2,1-6H3,(H,32,33)/t18-,22-,23+,24+,25-,26-,27-,29?,30-,31-/m0/s1
• InChIKey: RSPHIQBUGAPVJQ-LHGCZMGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7S,10R,11S,13S,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl (4S)-5-(acetyloxy)-4-methylpentanoate
• IUPAC Traditional name: (1S,2S,5R,7S,10R,11S,13S,15S)-5-(acetyloxy)-14-acetamido-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-13-yl (4S)-5-(acetyloxy)-4-methylpentanoate

Database IDs

• PubChem SID: 164264669
• PubChem CID: 16402413

CALCULATED PROPERTIES

• Acid pKa: 15.68863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.682159
• LogD (pH = 7.4): 3.6821616
• Log P: 3.6821616
• Molar Refractivity: 144.7777 cm^3
• Polarizability: 58.452084 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds