methyl 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-carboxylate

• ChemBase ID: 208103
• Molecular Formular: C33H45NO9
• Molecular Mass: 599.7117
• Monoisotopic Mass: 599.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)N3C(C(=O)OC)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: COC(=O)C1CCCN1C(=O)CCC(=O)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
• InChI: InChI=1S/C33H45NO9/c1-20(35)43-33(27(37)19-42-29(39)10-9-28(38)34-17-5-6-26(34)30(40)41-4)16-13-25-23-8-7-21-18-22(36)11-14-31(21,2)24(23)12-15-32(25,33)3/h18,23-26H,5-17,19H2,1-4H3/t23-,24+,25+,26?,31+,32+,33+/m1/s1
• InChIKey: PUFHOZFBIZFLDO-JFFQKTECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 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-carboxylate
• IUPAC Traditional name: methyl 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-carboxylate

Database IDs

• PubChem SID: 164264013
• PubChem CID: 16402086

CALCULATED PROPERTIES

• Acid pKa: 15.601764
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1730855
• LogD (pH = 7.4): 3.1730855
• Log P: 3.1730855
• Molar Refractivity: 154.7594 cm^3
• Polarizability: 61.374958 Å^3
• Polar Surface Area: 133.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds