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

• ChemBase ID: 209503
• Molecular Formular: C32H43NO9
• Molecular Mass: 585.68512
• Monoisotopic Mass: 585.29378196
• 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)CC2)OC(=O)C)C
• Canonical SMILES: O=C(OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C)CCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C32H43NO9/c1-19(34)42-32(26(36)18-41-28(38)9-8-27(37)33-16-4-5-25(33)29(39)40)15-12-24-22-7-6-20-17-21(35)10-13-30(20,2)23(22)11-14-31(24,32)3/h17,22-25H,4-16,18H2,1-3H3,(H,39,40)/t22-,23+,24+,25?,30+,31+,32+/m1/s1
• InChIKey: GRBXJLPCVRSXPY-FZJZCUGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[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,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[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: 164265413
• PubChem CID: 16402813

CALCULATED PROPERTIES

• Acid pKa: 3.6233644
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1543732
• LogD (pH = 7.4): -0.30755314
• Log P: 3.0271914
• Molar Refractivity: 149.9903 cm^3
• Polarizability: 59.30013 Å^3
• Polar Surface Area: 144.35 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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