[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C70H84N8O19 — CID 155064683

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 155064683) has the molecular formula C70H84N8O19 and a molecular weight of 1341.48 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 155064683
• Molecular Formula: C70H84N8O19
• Molecular Weight: 1341.48 g/mol
• Exact Mass: 1340.59
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(N2CCN(C(=O)CCC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)C(OC(=O)c5ccccc5)C5[C@](C)(C(=O)[C@H](O)C(=C3C)C4(C)C)[C@@H](O)C[C@H]3OC[C@@]53OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)nc1
• InChI: InChI=1S/C70H84N8O19/c1-12-71-62(87)61-75-74-60(44-31-43(37(2)3)45(80)32-46(44)81)78(61)42-23-24-50(72-35-42)76-27-29-77(30-28-76)51(83)25-26-52(84)94-56(54(40-19-15-13-16-20-40)73-65(90)97-66(6,7)8)64(89)93-47-34-70(91)59(95-63(88)41-21-17-14-18-22-41)57-68(11,58(86)55(85)53(38(47)4)67(70,9)10)48(82)33-49-69(57,36-92-49)96-39(5)79/h13-24,31-32,35,37,47-49,54-57,59,80-82,85,91H,12,25-30,33-34,36H2,1-11H3,(H,71,87)(H,73,90)/t47-,48-,49+,54-,55+,56+,57?,59?,68+,69-,70+/m0/s1
• InChIKey: JERRUBRIWGBOHA-GKKZSXSBSA-N
• XLogP: 5.87
• TPSA: 367.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1341.48
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 155064683) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(N2CCN(C(=O)CCC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)C(OC(=O)c5ccccc5)C5[C@](C)(C(=O)[C@H](O)C(=C3C)C4(C)C)[C@@H](O)C[C@H]3OC[C@@]53OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)nc1.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is JERRUBRIWGBOHA-GKKZSXSBSA-N. The full InChI is InChI=1S/C70H84N8O19/c1-12-71-62(87)61-75-74-60(44-31-43(37(2)3)45(80)32-46(44)81)78(61)42-23-24-50(72-35-42)76-27-29-77(30-28-76)51(83)25-26-52(84)94-56(54(40-19-15-13-16-20-40)73-65(90)97-66(6,7)8)64(89)93-47-34-70(91)59(95-63(88)41-21-17-14-18-22-41)57-68(11,58(86)55(85)53(38(47)4)67(70,9)10)48(82)33-49-69(57,36-92-49)96-39(5)79/h13-24,31-32,35,37,47-49,54-57,59,80-82,85,91H,12,25-30,33-34,36H2,1-11H3,(H,71,87)(H,73,90)/t47-,48-,49+,54-,55+,56+,57?,59?,68+,69-,70+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1341.48 g/mol, XLogP of 5.87, 18 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[4-[4-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]-2-pyridinyl]piperazin-1-yl]-4-oxobutanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 155064683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).