2-[(2R,10R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-[(5-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pentyl)carbamoyl]propanoate

• ChemBase ID: 212428
• Molecular Formular: C39H54N2O9
• Molecular Mass: 694.85406
• Monoisotopic Mass: 694.38293132
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCCCCC(=O)NCCc3cc(c(cc3)O)O)(CCC1[C@H]1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCCCCC(=O)NCCc1ccc(c(c1)O)O
• InChI: InChI=1S/C39H54N2O9/c1-37-17-13-27(42)23-26(37)8-9-28-29(37)14-18-38(2)30(28)15-19-39(38,49)33(45)24-50-36(48)12-11-35(47)40-20-5-3-4-6-34(46)41-21-16-25-7-10-31(43)32(44)22-25/h7,10,22-23,28-30,43-44,49H,3-6,8-9,11-21,24H2,1-2H3,(H,40,47)(H,41,46)/t28-,29?,30?,37+,38+,39+/m1/s1
• InChIKey: WGHFGHYPJUVVDL-BVIRTXQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,10R,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-oxoethyl 3-[(5-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pentyl)carbamoyl]propanoate
• IUPAC Traditional name: 2-[(2R,10R,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-oxoethyl 3-[(5-{[2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}pentyl)carbamoyl]propanoate

Database IDs

• PubChem SID: 164268338
• PubChem CID: 16404452

CALCULATED PROPERTIES

• Acid pKa: 9.286696
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 3.9821131
• LogD (pH = 7.4): 3.97662
• Log P: 3.9821846
• Molar Refractivity: 187.3605 cm^3
• Polarizability: 73.157486 Å^3
• Polar Surface Area: 179.33 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds