2-{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]-3-methylbutanamido}-3-hydroxypropanoic acid

• ChemBase ID: 211531
• Molecular Formular: C31H45N3O7
• Molecular Mass: 571.7049
• Monoisotopic Mass: 571.3257508
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CO)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(C(C)C)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/C31H45N3O7/c1-6-31(40)14-11-23-21-8-7-19-15-20(9-12-29(19,4)22(21)10-13-30(23,31)5)34-41-17-25(36)33-26(18(2)3)27(37)32-24(16-35)28(38)39/h1,15,18,21-24,26,35,40H,7-14,16-17H2,2-5H3,(H,32,37)(H,33,36)(H,38,39)/t21?,22?,23?,24?,26?,29-,30-,31+/m0/s1
• InChIKey: BMCVYNOMKBSIRU-NFEGLOGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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]-3-methylbutanamido}-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-{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]-3-methylbutanamido}-3-hydroxypropanoic acid

Database IDs

• PubChem SID: 164267441
• PubChem CID: 16403920

CALCULATED PROPERTIES

• Acid pKa: 3.8052135
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.2095522
• LogD (pH = 7.4): -1.2074015
• Log P: 1.4642845
• Molar Refractivity: 151.4223 cm^3
• Polarizability: 59.23521 Å^3
• Polar Surface Area: 157.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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