4-[(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 208214
• Molecular Formular: C33H47NO8
• Molecular Mass: 585.72818
• Monoisotopic Mass: 585.33016747
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC3CCC(C(=O)O)CC3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C33H47NO8/c1-31-14-11-23(35)17-22(31)7-8-24-25(31)12-15-32(2)26(24)13-16-33(32,41)27(36)19-42-29(38)10-9-28(37)34-18-20-3-5-21(6-4-20)30(39)40/h17,20-21,24-26,41H,3-16,18-19H2,1-2H3,(H,34,37)(H,39,40)/t20?,21?,24-,25+,26+,31+,32+,33+/m1/s1
• InChIKey: NKZJPBULDRVZRO-LPCRVDRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164264124
• PubChem CID: 16402137

CALCULATED PROPERTIES

• Acid pKa: 4.416593
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.4873846
• LogD (pH = 7.4): 0.72852045
• Log P: 3.6036806
• Molar Refractivity: 154.5561 cm^3
• Polarizability: 60.9455 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds