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-carbamoylpropanoic acid

• ChemBase ID: 210509
• Molecular Formular: C27H39N3O7
• Molecular Mass: 517.61446
• Monoisotopic Mass: 517.2788006
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NC(CC(=O)N)C(=O)O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)N)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/C27H39N3O7/c1-15(31)27(36)11-8-20-18-5-4-16-12-17(6-9-25(16,2)19(18)7-10-26(20,27)3)30-37-14-23(33)29-21(24(34)35)13-22(28)32/h12,18-21,36H,4-11,13-14H2,1-3H3,(H2,28,32)(H,29,33)(H,34,35)/t18-,19+,20+,21?,25+,26+,27+/m1/s1
• InChIKey: CESZBWDCEVHSEC-OINJYQSDSA-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-carbamoylpropanoic 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-carbamoylpropanoic acid

Database IDs

• PubChem SID: 164266419
• PubChem CID: 71753240

CALCULATED PROPERTIES

• Acid pKa: 3.1599622
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.75220054
• LogD (pH = 7.4): -2.1052353
• Log P: 0.5127792
• Molar Refractivity: 133.6489 cm^3
• Polarizability: 52.453278 Å^3
• Polar Surface Area: 168.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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