5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid

C189H311Cl4NO41 — CID 163924295

About 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid

5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid (PubChem CID 163924295) has the molecular formula C189H311Cl4NO41 and a molecular weight of 3395.34 g/mol. Its IUPAC name is 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid.

Molecular Properties

• Compound Name: 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid
• PubChem CID: 163924295
• Molecular Formula: C189H311Cl4NO41
• Molecular Weight: 3395.34 g/mol
• Exact Mass: 3391.10
• IUPAC Name: 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid
• SMILES: C.C.CC(CCC(=O)Oc1ccccc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(C)CCC(=O)Oc1ccccc1.ClCCl.ClCCl
• InChI: InChI=1S/C86H129NO22.C46H80O7.C41H76O8.C12H14O4.2CH2Cl2.2CH4/c1-13-15-17-19-21-23-25-27-29-31-33-35-43-49-68(91)100-55-64(56-101-69(92)50-44-36-34-32-30-28-26-24-22-20-18-16-14-2)104-78(95)58(3)51-52-70(93)106-74(72(62-45-39-37-40-46-62)87-81(98)109-82(7,8)9)80(97)105-65-54-86(99)77(107-79(96)63-47-41-38-42-48-63)75-84(12,66(90)53-67-85(75,57-102-67)108-61(6)89)76(94)73(103-60(5)88)71(59(65)4)83(86,10)11;1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-44(47)50-39-43(52-41(3)37-38-46(49)53-42-33-29-28-30-34-42)40-51-45(48)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(44)47-34-37(49-41(46)36(3)32-33-38(42)43)35-48-40(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-9(12(14)15)7-8-11(13)16-10-5-3-2-4-6-10;2*2-1-3;;/h37-42,45-48,58,64-67,72-75,77,90,99H,13-36,43-44,49-57H2,1-12H3,(H,87,98);28-30,33-34,41,43H,4-27,31-32,35-40H2,1-3H3;36-37H,4-35H2,1-3H3,(H,42,43);2-6,9H,7-8H2,1H3,(H,14,15);2*1H2;2*1H4/t58?,65-,66-,67+,72-,73+,74+,75-,77-,84+,85-,86+;;;;;;;/m0......./s1
• InChIKey: RDDFENBOBVTCSR-RFAFQVQUSA-N
• XLogP: 46.61
• TPSA: 583.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 127
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3395.34
LogP ≤ 5	46.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid?

The IUPAC name of 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid (CID 163924295) is 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid.

What is the SMILES notation for 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid?

The canonical SMILES for 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid is C.C.CC(CCC(=O)Oc1ccccc1)C(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(C)CCC(=O)Oc1ccccc1.ClCCl.ClCCl.

What is the InChIKey of 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid?

The InChIKey is RDDFENBOBVTCSR-RFAFQVQUSA-N. The full InChI is InChI=1S/C86H129NO22.C46H80O7.C41H76O8.C12H14O4.2CH2Cl2.2CH4/c1-13-15-17-19-21-23-25-27-29-31-33-35-43-49-68(91)100-55-64(56-101-69(92)50-44-36-34-32-30-28-26-24-22-20-18-16-14-2)104-78(95)58(3)51-52-70(93)106-74(72(62-45-39-37-40-46-62)87-81(98)109-82(7,8)9)80(97)105-65-54-86(99)77(107-79(96)63-47-41-38-42-48-63)75-84(12,66(90)53-67-85(75,57-102-67)108-61(6)89)76(94)73(103-60(5)88)71(59(65)4)83(86,10)11;1-4-6-8-10-12-14-16-18-20-22-24-26-31-35-44(47)50-39-43(52-41(3)37-38-46(49)53-42-33-29-28-30-34-42)40-51-45(48)36-32-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(44)47-34-37(49-41(46)36(3)32-33-38(42)43)35-48-40(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-9(12(14)15)7-8-11(13)16-10-5-3-2-4-6-10;2*2-1-3;;/h37-42,45-48,58,64-67,72-75,77,90,99H,13-36,43-44,49-57H2,1-12H3,(H,87,98);28-30,33-34,41,43H,4-27,31-32,35-40H2,1-3H3;36-37H,4-35H2,1-3H3,(H,42,43);2-6,9H,7-8H2,1H3,(H,14,15);2*1H2;2*1H4/t58?,65-,66-,67+,72-,73+,74+,75-,77-,84+,85-,86+;;;;;;;/m0......./s1.

What are the key properties of 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid?

5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid has a molecular weight of 3395.34 g/mol, XLogP of 46.61, 127 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 2-methylpentanedioate;bis(dichloromethane);5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-4-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(5-oxo-5-phenoxypentan-2-yl)oxypropyl] hexadecanoate;methane;2-methyl-5-oxo-5-phenoxypentanoic acid is sourced from PubChem (CID 163924295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).