1-(4-{2-[(2R,14R,15S)-14-hydroxy-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: 192675
• Molecular Formular: C30H41NO8
• Molecular Mass: 543.64844
• Monoisotopic Mass: 543.28321728
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)O)CCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)N1CCCC1C(=O)O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C30H41NO8/c1-28-12-9-19(32)16-18(28)5-6-20-21(28)10-13-29(2)22(20)11-14-30(29,38)24(33)17-39-26(35)8-7-25(34)31-15-3-4-23(31)27(36)37/h16,20-23,38H,3-15,17H2,1-2H3,(H,36,37)/t20?,21?,22?,23?,28-,29-,30-/m0/s1
• InChIKey: JUOPOCPDDLRRKB-XGDDLOTFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(2R,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-oxobutanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-{2-[(2R,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-oxobutanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164248585
• PubChem CID: 42648577

CALCULATED PROPERTIES

• Acid pKa: 3.6233644
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7132478
• LogD (pH = 7.4): -0.7486812
• Log P: 2.586066
• Molar Refractivity: 140.8388 cm^3
• Polarizability: 55.448753 Å^3
• Polar Surface Area: 138.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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