methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

• ChemBase ID: 210880
• Molecular Formular: C30H40N2O5
• Molecular Mass: 508.649
• Monoisotopic Mass: 508.29372239
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)NC(C(=O)OC)c3ccccc3)/CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@H]1O)C)C
• Canonical SMILES: COC(=O)C(c1ccccc1)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C)C
• InChI: InChI=1S/C30H40N2O5/c1-29-15-13-21(32-37-18-26(34)31-27(28(35)36-3)19-7-5-4-6-8-19)17-20(29)9-10-22-23-11-12-25(33)30(23,2)16-14-24(22)29/h4-8,17,22-25,27,33H,9-16,18H2,1-3H3,(H,31,34)/b32-21-/t22-,23-,24-,25+,27?,29-,30-/m0/s1
• InChIKey: HSDUZLDYSMQAPM-YFWMSWLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate
• IUPAC Traditional name: methyl 2-[2-({[(1S,2R,5Z,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetate

Database IDs

• PubChem SID: 164266790
• PubChem CID: 16403534

CALCULATED PROPERTIES

• Acid pKa: 11.839865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2015786
• LogD (pH = 7.4): 4.207793
• Log P: 4.207887
• Molar Refractivity: 140.7489 cm^3
• Polarizability: 55.38464 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds