methyl 2-[2-({[(1S,2R,5Z,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-(4-hydroxyphenyl)propanoate

• ChemBase ID: 208599
• Molecular Formular: C33H44N2O7
• Molecular Mass: 580.71166
• Monoisotopic Mass: 580.31485176
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc4ccc(cc4)O)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1)O)NC(=O)CO/N=C\1/CC[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/C33H44N2O7/c1-20(36)33(40)16-13-27-25-10-7-22-18-23(11-14-31(22,2)26(25)12-15-32(27,33)3)35-42-19-29(38)34-28(30(39)41-4)17-21-5-8-24(37)9-6-21/h5-6,8-9,18,25-28,37,40H,7,10-17,19H2,1-4H3,(H,34,38)/b35-23-/t25-,26+,27+,28?,31+,32+,33+/m1/s1
• InChIKey: XEFDQOVOXZCKIH-UTSHYONUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5Z,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-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(1S,2R,5Z,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-(4-hydroxyphenyl)propanoate

Database IDs

• PubChem SID: 164264509
• PubChem CID: 16402335

CALCULATED PROPERTIES

• Acid pKa: 9.50207
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 4.223682
• LogD (pH = 7.4): 4.225277
• Log P: 4.2287393
• Molar Refractivity: 157.1603 cm^3
• Polarizability: 61.61559 Å^3
• Polar Surface Area: 134.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds