2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanamido]propanoic acid

• ChemBase ID: 211556
• Molecular Formular: C33H48N2O10
• Molecular Mass: 632.74162
• Monoisotopic Mass: 632.33089575
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)C)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: O=C(OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C)CCC(=O)NC(C(=O)NC(C(=O)O)C)C(C)C
• InChI: InChI=1S/C33H48N2O10/c1-17(2)28(29(41)34-18(3)30(42)43)35-25(39)8-9-26(40)45-16-24(38)33(44)13-11-22-21-7-6-19-14-20(36)10-12-31(19,4)27(21)23(37)15-32(22,33)5/h14,17-18,21-23,27-28,37,44H,6-13,15-16H2,1-5H3,(H,34,41)(H,35,39)(H,42,43)/t18?,21?,22?,23?,27?,28?,31-,32-,33-/m0/s1
• InChIKey: IDJSATHWBOPJSV-MHHRFVLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(4-{2-[(2R,14R,15S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-3-methylbutanamido]propanoic acid

Database IDs

• PubChem SID: 164267466
• PubChem CID: 16403936

CALCULATED PROPERTIES

• Acid pKa: 3.9863827
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.16695072
• LogD (pH = 7.4): -1.8112259
• Log P: 1.3556118
• Molar Refractivity: 161.0352 cm^3
• Polarizability: 63.593937 Å^3
• Polar Surface Area: 196.4 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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