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

• ChemBase ID: 209743
• Molecular Formular: C26H38N2O7
• Molecular Mass: 490.58912
• Monoisotopic Mass: 490.26790157
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(C(=O)O)CO)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C26H38N2O7/c1-15(30)26(34)11-8-20-18-5-4-16-12-17(28-35-14-22(31)27-21(13-29)23(32)33)6-9-24(16,2)19(18)7-10-25(20,26)3/h12,18-21,29,34H,4-11,13-14H2,1-3H3,(H,27,31)(H,32,33)/t18-,19+,20+,21?,24+,25+,26+/m1/s1
• InChIKey: XPPSOAUERBQGOO-KPQDSSIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265653
• PubChem CID: 71753227

CALCULATED PROPERTIES

• Acid pKa: 3.1374254
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.3954628
• LogD (pH = 7.4): -1.7160318
• Log P: 0.8890556
• Molar Refractivity: 127.335 cm^3
• Polarizability: 50.007614 Å^3
• Polar Surface Area: 145.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds