[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate

C90H119F4N13O28 — CID 162649552

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate (PubChem CID 162649552) has the molecular formula C90H119F4N13O28 and a molecular weight of 1907.00 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate
• PubChem CID: 162649552
• Molecular Formula: C90H119F4N13O28
• Molecular Weight: 1907.00 g/mol
• Exact Mass: 1905.82
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4cccc(F)c4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c2ccccc2)cc1
• InChI: InChI=1S/C90H119F4N13O28/c1-15-44(4)67(105-75(118)47(7)99-76(119)56(31-33-63(96)112)103-79(122)58-25-20-34-107(58)65(114)40-97-48(8)108)80(123)100-46(6)74(117)98-39-64(113)102-55(30-32-62(95)111)77(120)104-57(35-43(2)3)78(121)101-54-28-26-50(27-29-54)41-129-84(127)132-70(68(51-21-17-16-18-22-51)106-83(126)135-86(12,13)90(92,93)94)82(125)131-59-38-89(128)73(133-81(124)52-23-19-24-53(91)36-52)71-87(14,72(116)69(115)66(45(59)5)85(89,10)11)60(110)37-61-88(71,42-130-61)134-49(9)109/h16-19,21-24,26-29,36,43-44,46-47,55-61,67-71,73,110,115,128H,15,20,25,30-35,37-42H2,1-14H3,(H2,95,111)(H2,96,112)(H,97,108)(H,98,117)(H,99,119)(H,100,123)(H,101,121)(H,102,113)(H,103,122)(H,104,120)(H,105,118)(H,106,126)/t44-,46-,47-,55-,56-,57-,58-,59-,60-,61+,67-,68-,69+,70+,71-,73-,87+,88-,89+/m0/s1
• InChIKey: PQXLWWAGAZPVNC-GLCHMVISSA-N
• XLogP: 2.06
• TPSA: 608.14 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 40
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.00
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

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,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate (CID 162649552) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(COC(=O)O[C@@H](C(=O)O[C@H]2C[C@@]3(O)[C@@H](OC(=O)c4cccc(F)c4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](O)C(=C2C)C3(C)C)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)c2ccccc2)cc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate?

The InChIKey is PQXLWWAGAZPVNC-GLCHMVISSA-N. The full InChI is InChI=1S/C90H119F4N13O28/c1-15-44(4)67(105-75(118)47(7)99-76(119)56(31-33-63(96)112)103-79(122)58-25-20-34-107(58)65(114)40-97-48(8)108)80(123)100-46(6)74(117)98-39-64(113)102-55(30-32-62(95)111)77(120)104-57(35-43(2)3)78(121)101-54-28-26-50(27-29-54)41-129-84(127)132-70(68(51-21-17-16-18-22-51)106-83(126)135-86(12,13)90(92,93)94)82(125)131-59-38-89(128)73(133-81(124)52-23-19-24-53(91)36-52)71-87(14,72(116)69(115)66(45(59)5)85(89,10)11)60(110)37-61-88(71,42-130-61)134-49(9)109/h16-19,21-24,26-29,36,43-44,46-47,55-61,67-71,73,110,115,128H,15,20,25,30-35,37-42H2,1-14H3,(H2,95,111)(H2,96,112)(H,97,108)(H,98,117)(H,99,119)(H,100,123)(H,101,121)(H,102,113)(H,103,122)(H,104,120)(H,105,118)(H,106,126)/t44-,46-,47-,55-,56-,57-,58-,59-,60-,61+,67-,68-,69+,70+,71-,73-,87+,88-,89+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate has a molecular weight of 1907.00 g/mol, XLogP of 2.06, 40 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-15-[(2R,3S)-2-[[4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-acetamidoacetyl)pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]phenyl]methoxycarbonyloxy]-3-phenyl-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-4-acetyloxy-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] 3-fluorobenzoate is sourced from PubChem (CID 162649552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).