3-{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}-4-sulfanylbutanoic acid

• ChemBase ID: 195048
• Molecular Formular: C32H47N3O6S
• Molecular Mass: 601.79708
• Monoisotopic Mass: 601.31855724
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(CC(=O)O)CS)C(C)C)/CC2)CCC2C1CC[C@]1(C2CC[C@@]1(C#C)O)C)C
• Canonical SMILES: SCC(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)CC(=O)O
• InChI: InChI=1S/C32H47N3O6S/c1-6-32(40)14-11-25-23-8-7-20-15-21(9-12-30(20,4)24(23)10-13-31(25,32)5)35-41-17-26(36)34-28(19(2)3)29(39)33-22(18-42)16-27(37)38/h1,15,19,22-25,28,40,42H,7-14,16-18H2,2-5H3,(H,33,39)(H,34,36)(H,37,38)/t22?,23?,24?,25?,28?,30-,31-,32+/m0/s1
• InChIKey: OHPFWUCPFOYCAG-IEAMJLFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{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}-4-sulfanylbutanoic acid
• IUPAC Traditional name: 3-{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}-4-sulfanylbutanoic acid

Database IDs

• PubChem SID: 164250958
• PubChem CID: 16398484

CALCULATED PROPERTIES

• Acid pKa: 4.388075
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 2.0913665
• LogD (pH = 7.4): 0.3603603
• Log P: 2.9788196
• Molar Refractivity: 162.2292 cm^3
• Polarizability: 63.480804 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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