1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate

C79H96N6O19 — CID 160908691

About 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate

1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate (PubChem CID 160908691) has the molecular formula C79H96N6O19 and a molecular weight of 1433.66 g/mol. Its IUPAC name is 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate
• PubChem CID: 160908691
• Molecular Formula: C79H96N6O19
• Molecular Weight: 1433.66 g/mol
• Exact Mass: 1432.67
• IUPAC Name: 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(OC(=O)[C@H](OC(=O)CCC(=O)N4CCC(N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)[C@@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C79H96N6O19/c1-44(2)53-38-55(58(88)40-57(53)87)71-80-81-74(97)85(71)52-21-22-56-50(37-52)28-34-83(56)33-27-47-25-31-82(32-26-47)51-29-35-84(36-30-51)62(90)23-24-63(91)101-67(54(48-17-13-11-14-18-48)39-64(92)104-75(5,6)7)73(96)100-59-42-79(98)70(102-72(95)49-19-15-12-16-20-49)68-77(10,69(94)66(93)65(45(59)3)76(79,8)9)60(89)41-61-78(68,43-99-61)103-46(4)86/h11-22,28,34,37-38,40,44,47,51,54,59-61,66-68,70,87-89,93,98H,23-27,29-33,35-36,39,41-43H2,1-10H3,(H,81,97)/t54-,59?,60-,61+,66+,67+,68-,70-,77+,78-,79+/m0/s1
• InChIKey: YRRWALPAGINUDU-BBTRYTRESA-N
• XLogP: 8.66
• TPSA: 338.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1433.66
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate?

The IUPAC name of 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate (CID 160908691) is 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate.

What is the SMILES notation for 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate?

The canonical SMILES for 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)C(OC(=O)[C@H](OC(=O)CCC(=O)N4CCC(N5CCC(CCn6ccc7cc(-n8c(-c9cc(C(C)C)c(O)cc9O)n[nH]c8=O)ccc76)CC5)CC4)[C@@H](CC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate?

The InChIKey is YRRWALPAGINUDU-BBTRYTRESA-N. The full InChI is InChI=1S/C79H96N6O19/c1-44(2)53-38-55(58(88)40-57(53)87)71-80-81-74(97)85(71)52-21-22-56-50(37-52)28-34-83(56)33-27-47-25-31-82(32-26-47)51-29-35-84(36-30-51)62(90)23-24-63(91)101-67(54(48-17-13-11-14-18-48)39-64(92)104-75(5,6)7)73(96)100-59-42-79(98)70(102-72(95)49-19-15-12-16-20-49)68-77(10,69(94)66(93)65(45(59)3)76(79,8)9)60(89)41-61-78(68,43-99-61)103-46(4)86/h11-22,28,34,37-38,40,44,47,51,54,59-61,66-68,70,87-89,93,98H,23-27,29-33,35-36,39,41-43H2,1-10H3,(H,81,97)/t54-,59?,60-,61+,66+,67+,68-,70-,77+,78-,79+/m0/s1.

What are the key properties of 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate?

1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate has a molecular weight of 1433.66 g/mol, XLogP of 8.66, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] 5-O-tert-butyl (2R,3S)-2-[4-[4-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]-4-oxobutanoyl]oxy-3-phenylpentanedioate is sourced from PubChem (CID 160908691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).