2-({[(2R,5Z,15S)-2,15-dimethyl-14-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

• ChemBase ID: 186331
• Molecular Formular: C24H35NO5
• Molecular Mass: 417.5384
• Monoisotopic Mass: 417.25152323
• SMILES: [C@@]12(C(=C/C(=N\OCC(=O)O)/CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CC)C)C
• Canonical SMILES: CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=C/C(=N\OCC(=O)O)/CC[C@]12C
• InChI: InChI=1S/C24H35NO5/c1-4-22(28)30-20-8-7-18-17-6-5-15-13-16(25-29-14-21(26)27)9-11-23(15,2)19(17)10-12-24(18,20)3/h13,17-20H,4-12,14H2,1-3H3,(H,26,27)/b25-16-/t17?,18?,19?,20?,23-,24-/m0/s1
• InChIKey: ZXQPFGVRKHFTFV-FRYZWKNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2R,5Z,15S)-2,15-dimethyl-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
• IUPAC Traditional name: ({[(2R,5Z,15S)-2,15-dimethyl-14-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

Database IDs

• PubChem SID: 164242241
• PubChem CID: 16396553

CALCULATED PROPERTIES

• Acid pKa: 4.0628023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7343757
• LogD (pH = 7.4): 1.1447005
• Log P: 3.8444135
• Molar Refractivity: 112.5968 cm^3
• Polarizability: 44.495922 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds