2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-2-phenylacetic acid

• ChemBase ID: 210750
• Molecular Formular: C33H39NO9
• Molecular Mass: 593.66406
• Monoisotopic Mass: 593.26248183
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H39NO9/c1-31-14-12-21(35)16-20(31)8-9-22-23-13-15-33(42,32(23,2)17-24(36)28(22)31)25(37)18-43-27(39)11-10-26(38)34-29(30(40)41)19-6-4-3-5-7-19/h3-7,16,22-23,28-29,42H,8-15,17-18H2,1-2H3,(H,34,38)(H,40,41)/t22-,23-,28+,29?,31-,32-,33-/m0/s1
• InChIKey: BMMIHPVNURNNGG-KIWCGZGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-2-phenylacetic acid
• IUPAC Traditional name: (4-{2-[(1S,2R,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)(phenyl)acetic acid

Database IDs

• PubChem SID: 164266660
• PubChem CID: 16403470

CALCULATED PROPERTIES

• Acid pKa: 3.5951753
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.8578021
• LogD (pH = 7.4): -0.58690685
• Log P: 2.7578151
• Molar Refractivity: 153.681 cm^3
• Polarizability: 60.31163 Å^3
• Polar Surface Area: 164.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds