4-{[2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 200278
• Molecular Formular: C31H46N2O8
• Molecular Mass: 574.70554
• Monoisotopic Mass: 574.32541644
• SMILES: [C@]12([C@@](C(=O)CO)(CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NCC4CCC(C(=O)O)CC4)/CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=C/C(=N\OCC(=O)NCC3CCC(CC3)C(=O)O)/CC[C@]12C
• InChI: InChI=1S/C31H46N2O8/c1-29-11-9-21(33-41-17-26(37)32-15-18-3-5-19(6-4-18)28(38)39)13-20(29)7-8-22-23-10-12-31(40,25(36)16-34)30(23,2)14-24(35)27(22)29/h13,18-19,22-24,27,34-35,40H,3-12,14-17H2,1-2H3,(H,32,37)(H,38,39)/b33-21-/t18?,19?,22?,23?,24?,27?,29-,30-,31-/m0/s1
• InChIKey: FUZPADALZLFZAV-CQEDHYQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[2-({[(2R,5Z,14R,15S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164256188
• PubChem CID: 16399603

CALCULATED PROPERTIES

• Acid pKa: 4.4291596
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.6905137
• LogD (pH = 7.4): -1.0465883
• Log P: 1.5380504
• Molar Refractivity: 150.4924 cm^3
• Polarizability: 59.10778 Å^3
• Polar Surface Area: 165.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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