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]-3-sulfanylpropanoic acid

• ChemBase ID: 211861
• Molecular Formular: C33H48N2O10S
• Molecular Mass: 664.80662
• Monoisotopic Mass: 664.30296675
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CS)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)C(C(C)C)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H48N2O10S/c1-17(2)28(29(41)34-22(16-46)30(42)43)35-25(39)7-8-26(40)45-15-24(38)33(44)12-10-21-20-6-5-18-13-19(36)9-11-31(18,3)27(20)23(37)14-32(21,33)4/h13,17,20-23,27-28,37,44,46H,5-12,14-16H2,1-4H3,(H,34,41)(H,35,39)(H,42,43)/t20?,21?,22?,23?,27?,28?,31-,32-,33-/m0/s1
• InChIKey: JDNGDIDURZRTFM-RRPKFXDRSA-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]-3-sulfanylpropanoic 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]-3-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164267771
• PubChem CID: 16404116

CALCULATED PROPERTIES

• Acid pKa: 3.9271736
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -0.17536165
• LogD (pH = 7.4): -1.7960775
• Log P: 1.4041638
• Molar Refractivity: 168.7615 cm^3
• Polarizability: 66.655106 Å^3
• Polar Surface Area: 196.4 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds