[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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

C76H94N6O20 — CID 137043091

About [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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 137043091) has the molecular formula C76H94N6O20 and a molecular weight of 1411.61 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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: 137043091
• Molecular Formula: C76H94N6O20
• Molecular Weight: 1411.61 g/mol
• Exact Mass: 1410.65
• IUPAC Name: [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCNC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6CC(O)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C76H94N6O20/c1-12-77-67(90)60-57(62(102-80-60)50-36-49(42(2)3)51(84)37-52(50)85)46-29-27-45(28-30-46)40-81-32-34-82(35-33-81)56(87)26-20-15-21-31-78-70(93)98-63(59(47-22-16-13-17-23-47)79-71(94)101-72(6,7)8)69(92)97-53-39-76(95)66(99-68(91)48-24-18-14-19-25-48)64-74(11,65(89)61(88)58(43(53)4)73(76,9)10)54(86)38-55-75(64,41-96-55)100-44(5)83/h13-14,16-19,22-25,27-30,36-37,42,53-55,59,61,63-64,66,84-86,88,95H,12,15,20-21,26,31-35,38-41H2,1-11H3,(H,77,90)(H,78,93)(H,79,94)/t53-,54?,55+,59-,61+,63+,64-,66-,74+,75-,76+/m0/s1
• InChIKey: GRWAOKJNGDTQSG-CEPUUTORSA-N
• XLogP: 8.50
• TPSA: 361.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.61
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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 137043091) is [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(C(=O)CCCCCNC(=O)O[C@@H](C(=O)O[C@H]3C[C@@]4(O)[C@@H](OC(=O)c5ccccc5)[C@@H]5[C@]6(OC(C)=O)CO[C@@H]6CC(O)[C@@]5(C)C(=O)[C@H](O)C(=C3C)C4(C)C)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)CC2)cc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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 GRWAOKJNGDTQSG-CEPUUTORSA-N. The full InChI is InChI=1S/C76H94N6O20/c1-12-77-67(90)60-57(62(102-80-60)50-36-49(42(2)3)51(84)37-52(50)85)46-29-27-45(28-30-46)40-81-32-34-82(35-33-81)56(87)26-20-15-21-31-78-70(93)98-63(59(47-22-16-13-17-23-47)79-71(94)101-72(6,7)8)69(92)97-53-39-76(95)66(99-68(91)48-24-18-14-19-25-48)64-74(11,65(89)61(88)58(43(53)4)73(76,9)10)54(86)38-55-75(64,41-96-55)100-44(5)83/h13-14,16-19,22-25,27-30,36-37,42,53-55,59,61,63-64,66,84-86,88,95H,12,15,20-21,26,31-35,38-41H2,1-11H3,(H,77,90)(H,78,93)(H,79,94)/t53-,54?,55+,59-,61+,63+,64-,66-,74+,75-,76+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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 1411.61 g/mol, XLogP of 8.50, 22 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[[6-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazin-1-yl]-6-oxohexyl]carbamoyloxy]-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 137043091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).