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

• ChemBase ID: 213115
• Molecular Formular: C33H43N3O8
• Molecular Mass: 609.70982
• Monoisotopic Mass: 609.30501535
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=NOCC(=O)NC(C(=O)OC)Cc5cc([N+](=O)[O-])c(cc5)O)CC4)CC3)C)CC2)CCC1C(=O)C)C
• Canonical SMILES: COC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)CON=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2C(=O)C)C)C
• InChI: InChI=1S/C33H43N3O8/c1-19(37)24-8-9-25-23-7-6-21-17-22(11-13-32(21,2)26(23)12-14-33(24,25)3)35-44-18-30(39)34-27(31(40)43-4)15-20-5-10-29(38)28(16-20)36(41)42/h5,10,16-17,23-27,38H,6-9,11-15,18H2,1-4H3,(H,34,39)/t23?,24?,25?,26?,27?,32-,33+/m0/s1
• InChIKey: QEJFEIOBCOMMKR-NANRTSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(2R,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]-3-(4-hydroxy-3-nitrophenyl)propanoate
• IUPAC Traditional name: methyl 2-[2-({[(2R,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]-3-(4-hydroxy-3-nitrophenyl)propanoate

Database IDs

• PubChem SID: 164269025
• PubChem CID: 71753254

CALCULATED PROPERTIES

• Acid pKa: 6.3948164
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.861535
• LogD (pH = 7.4): 3.9089148
• Log P: 4.9161487
• Molar Refractivity: 163.085 cm^3
• Polarizability: 62.898167 Å^3
• Polar Surface Area: 160.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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