4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 199197
• Molecular Formular: C30H44N2O5
• Molecular Mass: 512.68076
• Monoisotopic Mass: 512.32502252
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NCC3CCC(C(=O)O)CC3)/C=C2)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C(NCC1CCC(CC1)C(=O)O)CO/N=C/1\C=C[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C30H44N2O5/c1-28-13-10-22(32-37-18-26(33)31-17-19-4-6-20(7-5-19)27(34)35)16-21(28)8-9-23-24(28)11-14-29(2)25(23)12-15-30(29,3)36/h10,13,16,19-20,23-25,36H,4-9,11-12,14-15,17-18H2,1-3H3,(H,31,33)(H,34,35)/t19?,20?,23?,24?,25?,28-,29-,30-/m0/s1
• InChIKey: NTTXCEDJMLRTGI-NJJRIRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-({[(2R,14S,15S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164255107
• PubChem CID: 16399352

CALCULATED PROPERTIES

• Acid pKa: 4.6077943
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.0417335
• LogD (pH = 7.4): 1.3223019
• Log P: 3.6328409
• Molar Refractivity: 143.2537 cm^3
• Polarizability: 55.62739 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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