1-(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-oxobutanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 208385
• Molecular Formular: C30H39NO9
• Molecular Mass: 557.63196
• Monoisotopic Mass: 557.26248183
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)O)CCC3)(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(CCC(=O)N1CCCC1C(=O)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/C30H39NO9/c1-28-11-9-18(32)14-17(28)5-6-19-20-10-12-30(39,29(20,2)15-22(33)26(19)28)23(34)16-40-25(36)8-7-24(35)31-13-3-4-21(31)27(37)38/h14,19-21,26,39H,3-13,15-16H2,1-2H3,(H,37,38)/t19-,20-,21?,26+,28-,29-,30-/m0/s1
• InChIKey: GIZFZIKMEJJING-BZEASVCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(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-oxobutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(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-oxobutanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164264295
• PubChem CID: 16402216

CALCULATED PROPERTIES

• Acid pKa: 3.6233644
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.21000277
• LogD (pH = 7.4): -1.6719319
• Log P: 1.6628155
• Molar Refractivity: 141.5061 cm^3
• Polarizability: 55.572487 Å^3
• Polar Surface Area: 155.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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