methyl 3-(3,4-dihydroxyphenyl)-2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoate

• ChemBase ID: 190364
• Molecular Formular: C33H42N2O7
• Molecular Mass: 578.69578
• Monoisotopic Mass: 578.29920169
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc3cc(c(cc3)O)O)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)O)O)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C
• InChI: InChI=1S/C33H42N2O7/c1-5-33(40)15-12-25-23-8-7-21-18-22(10-13-31(21,2)24(23)11-14-32(25,33)3)35-42-19-29(38)34-26(30(39)41-4)16-20-6-9-27(36)28(37)17-20/h1,6,9,17-18,23-26,36-37,40H,7-8,10-16,19H2,2-4H3,(H,34,38)/b35-22-/t23?,24?,25?,26?,31-,32-,33+/m0/s1
• InChIKey: BNCPOOPUSRHSRB-WAHUHFPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dihydroxyphenyl)-2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoate
• IUPAC Traditional name: methyl 3-(3,4-dihydroxyphenyl)-2-[2-({[(2R,5Z,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanoate

Database IDs

• PubChem SID: 164246274
• PubChem CID: 16397508

CALCULATED PROPERTIES

• Acid pKa: 9.2838335
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.037845
• LogD (pH = 7.4): 4.035628
• Log P: 4.04127
• Molar Refractivity: 156.9355 cm^3
• Polarizability: 61.05461 Å^3
• Polar Surface Area: 137.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds