methyl 5-carbamimidoyl-2-[2-({[(2R,14S,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoate

• ChemBase ID: 187159
• Molecular Formular: C30H44N4O5
• Molecular Mass: 540.69416
• Monoisotopic Mass: 540.33117053
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)OC)CCCC(=N)N)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: COC(=O)C(NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C#C)C)C)CCCC(=N)N
• InChI: InChI=1S/C30H44N4O5/c1-5-30(37)16-13-23-21-10-9-19-17-20(11-14-28(19,2)22(21)12-15-29(23,30)3)34-39-18-26(35)33-24(27(36)38-4)7-6-8-25(31)32/h1,17,21-24,37H,6-16,18H2,2-4H3,(H3,31,32)(H,33,35)/t21?,22?,23?,24?,28-,29-,30+/m0/s1
• InChIKey: AJKMRZLROUQYQK-XNGKDKLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-carbamimidoyl-2-[2-({[(2R,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]pentanoate
• IUPAC Traditional name: methyl 5-carbamimidoyl-2-[2-({[(2R,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]pentanoate

Database IDs

• PubChem SID: 164243069
• PubChem CID: 71753108

CALCULATED PROPERTIES

• Acid pKa: 12.06849
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.07385348
• LogD (pH = 7.4): -0.06764806
• Log P: 1.871856
• Molar Refractivity: 158.1624 cm^3
• Polarizability: 57.634773 Å^3
• Polar Surface Area: 147.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E,Diastereomers,Rotameres
• Classification: Rare Derivatives of Natural Compounds