2-{2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 210580
• Molecular Formular: C30H45N3O6
• Molecular Mass: 543.6948
• Monoisotopic Mass: 543.33083618
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=NOCC(=O)NCC(=O)NC(C(=O)O)C(C)C)CC4)CC3)C)CC2)CC[C@@H]1C(=O)C)C
• Canonical SMILES: O=C(NCC(=O)NC(C(=O)O)C(C)C)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C30H45N3O6/c1-17(2)27(28(37)38)32-25(35)15-31-26(36)16-39-33-20-10-12-29(4)19(14-20)6-7-21-23-9-8-22(18(3)34)30(23,5)13-11-24(21)29/h14,17,21-24,27H,6-13,15-16H2,1-5H3,(H,31,36)(H,32,35)(H,37,38)/t21-,22+,23-,24-,27?,29-,30+/m0/s1
• InChIKey: LIJRFLZASLDFJY-DBLDFESSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164266490
• PubChem CID: 71753244

CALCULATED PROPERTIES

• Acid pKa: 3.8345044
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.3737255
• LogD (pH = 7.4): -0.07858493
• Log P: 2.6158388
• Molar Refractivity: 146.1904 cm^3
• Polarizability: 57.295662 Å^3
• Polar Surface Area: 134.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E & Diastereomers
• Classification: Rare Derivatives of Natural Compounds