3-(2,2-dimethyloxan-4-yl)-3-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)propanoic acid

• ChemBase ID: 208854
• Molecular Formular: C35H51NO9
• Molecular Mass: 629.78074
• Monoisotopic Mass: 629.35638222
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(CC(=O)O)C3CC(OCC3)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C1CCOC(C1)(C)C)CC(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C35H51NO9/c1-32(2)19-21(12-16-45-32)27(18-30(40)41)36-29(39)7-8-31(42)44-20-28(38)35(43)15-11-26-24-6-5-22-17-23(37)9-13-33(22,3)25(24)10-14-34(26,35)4/h17,21,24-27,43H,5-16,18-20H2,1-4H3,(H,36,39)(H,40,41)/t21?,24-,25+,26+,27?,33+,34+,35+/m1/s1
• InChIKey: SAGTYQQFMCLHSQ-YUBHCLJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-(4-{2-[(1S,2R,10R,11S,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-oxobutanamido)propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-(4-{2-[(1S,2R,10R,11S,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-oxobutanamido)propanoic acid

Database IDs

• PubChem SID: 164264764
• PubChem CID: 16402465

CALCULATED PROPERTIES

• Acid pKa: 4.2203255
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.8608787
• LogD (pH = 7.4): 0.14082265
• Log P: 3.1603544
• Molar Refractivity: 165.3759 cm^3
• Polarizability: 65.33563 Å^3
• Polar Surface Area: 156.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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