[(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate

C92H125ClN10O20S4 — CID 165009179

About [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate (PubChem CID 165009179) has the molecular formula C92H125ClN10O20S4 and a molecular weight of 1854.78 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 165009179
• Molecular Formula: C92H125ClN10O20S4
• Molecular Weight: 1854.78 g/mol
• Exact Mass: 1852.76
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)C/C=C\C=C(\C)C2
• InChI: InChI=1S/C92H125ClN10O20S4/c1-53-24-18-21-32-76(120-11)92(118)48-75(121-80(110)49-92)55(3)83-91(7,123-83)77(47-79(109)103(9)72-43-61(40-53)44-74(119-10)81(72)93)122-90(117)56(4)102(8)78(108)36-39-124-127-54(2)35-38-95-67(42-60-27-16-13-17-28-60)86(113)99-70-51-125-126-52-71(88(115)98-69(50-104)57(5)105)100-89(116)82(58(6)106)101-85(112)66(31-22-23-37-94)96-87(114)68(45-63-34-33-62-29-19-20-30-65(62)63)97-84(111)64(46-73(70)107)41-59-25-14-12-15-26-59/h12-21,24-30,34,43-44,54-58,64,66-71,75-77,82-83,95,104-106,118H,22-23,31-33,35-42,45-52,94H2,1-11H3,(H,96,114)(H,97,111)(H,98,115)(H,99,113)(H,100,116)(H,101,112)/b21-18-,53-24-/t54?,55-,56+,57-,58-,64-,66+,67-,68-,69-,70+,71+,75+,76-,77+,82+,83+,91+,92-/m1/s1
• InChIKey: JKVPBAOKXFRZAW-DEZACJTISA-N
• XLogP: 6.94
• TPSA: 434.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.78
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate (CID 165009179) is [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)CCN[C@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CCc4ccccc43)NC(=O)[C@H](Cc3ccccc3)CC1=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)C/C=C\C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is JKVPBAOKXFRZAW-DEZACJTISA-N. The full InChI is InChI=1S/C92H125ClN10O20S4/c1-53-24-18-21-32-76(120-11)92(118)48-75(121-80(110)49-92)55(3)83-91(7,123-83)77(47-79(109)103(9)72-43-61(40-53)44-74(119-10)81(72)93)122-90(117)56(4)102(8)78(108)36-39-124-127-54(2)35-38-95-67(42-60-27-16-13-17-28-60)86(113)99-70-51-125-126-52-71(88(115)98-69(50-104)57(5)105)100-89(116)82(58(6)106)101-85(112)66(31-22-23-37-94)96-87(114)68(45-63-34-33-62-29-19-20-30-65(62)63)97-84(111)64(46-73(70)107)41-59-25-14-12-15-26-59/h12-21,24-30,34,43-44,54-58,64,66-71,75-77,82-83,95,104-106,118H,22-23,31-33,35-42,45-52,94H2,1-11H3,(H,96,114)(H,97,111)(H,98,115)(H,99,113)(H,100,116)(H,101,112)/b21-18-,53-24-/t54?,55-,56+,57-,58-,64-,66+,67-,68-,69-,70+,71+,75+,76-,77+,82+,83+,91+,92-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1854.78 g/mol, XLogP of 6.94, 31 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,21R,22R)-11-chloro-22-hydroxy-12,21-dimethoxy-2,5,9,16-tetramethyl-8,24-dioxo-4,25-dioxa-9-azatetracyclo[20.3.1.110,14.03,5]heptacosa-10,12,14(27),16,18-pentaen-6-yl] (2S)-2-[3-[4-[[(2R)-1-[[(4R,7S,10S,13R,16R,19R)-10-(4-aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(3H-inden-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14-tetrazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yldisulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 165009179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).