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]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 212361
• Molecular Formular: C35H52N2O10S
• Molecular Mass: 692.85978
• Monoisotopic Mass: 692.33426687
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCSC)C(C)C)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: CSCCC(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/C35H52N2O10S/c1-19(2)30(31(43)36-24(32(44)45)12-15-48-5)37-27(41)8-9-28(42)47-18-26(40)35(46)14-11-23-22-7-6-20-16-21(38)10-13-33(20,3)29(22)25(39)17-34(23,35)4/h16,19,22-25,29-30,39,46H,6-15,17-18H2,1-5H3,(H,36,43)(H,37,41)(H,44,45)/t22?,23?,24?,25?,29?,30?,33-,34-,35-/m0/s1
• InChIKey: NFFAFKACCGSCKL-PWGFVQQGSA-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]-4-(methylsulfanyl)butanoic 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]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164268271
• PubChem CID: 16404414

CALCULATED PROPERTIES

• Acid pKa: 4.0391283
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 0.5350845
• LogD (pH = 7.4): -1.1291666
• Log P: 2.0070403
• Molar Refractivity: 178.1239 cm^3
• Polarizability: 70.3178 Å^3
• Polar Surface Area: 196.4 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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