[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate

C97H134ClN11O25S4 — CID 147939208

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate (PubChem CID 147939208) has the molecular formula C97H134ClN11O25S4 and a molecular weight of 2017.91 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 147939208
• Molecular Formula: C97H134ClN11O25S4
• Molecular Weight: 2017.91 g/mol
• Exact Mass: 2015.81
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCOCCOCCOCCOCCC(=O)N[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)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2
• InChI: InChI=1S/C97H134ClN11O25S4/c1-58-22-21-30-80(127-10)97(125)54-79(132-95(124)107-97)59(2)87-96(6,134-87)81(53-84(116)109(8)76-49-65(46-58)50-78(126-9)85(76)98)133-94(123)60(3)108(7)83(115)34-44-135-136-45-43-131-42-41-130-40-39-129-38-37-128-36-33-82(114)100-71(48-64-25-15-12-16-26-64)90(119)104-74-56-137-138-57-75(92(121)103-73(55-110)61(4)111)105-93(122)86(62(5)112)106-89(118)70(29-19-20-35-99)101-91(120)72(51-67-32-31-66-27-17-18-28-69(66)67)102-88(117)68(52-77(74)113)47-63-23-13-11-14-24-63/h11-18,21-28,30,32,49-50,59-62,68,70-75,79-81,86-87,110-112,125H,19-20,29,31,33-48,51-57,99H2,1-10H3,(H,100,114)(H,101,120)(H,102,117)(H,103,121)(H,104,119)(H,105,122)(H,106,118)(H,107,124)/b30-21-,58-22-/t59-,60+,61-,62-,68-,70+,71-,72-,73-,74+,75+,79+,80-,81+,86+,87+,96+,97+/m1/s1
• InChIKey: ILKAQFHOJMBNKQ-JHTXHUJASA-N
• XLogP: 5.50
• TPSA: 500.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 42
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.91
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

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,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate (CID 147939208) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSCCOCCOCCOCCOCCC(=O)N[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)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is ILKAQFHOJMBNKQ-JHTXHUJASA-N. The full InChI is InChI=1S/C97H134ClN11O25S4/c1-58-22-21-30-80(127-10)97(125)54-79(132-95(124)107-97)59(2)87-96(6,134-87)81(53-84(116)109(8)76-49-65(46-58)50-78(126-9)85(76)98)133-94(123)60(3)108(7)83(115)34-44-135-136-45-43-131-42-41-130-40-39-129-38-37-128-36-33-82(114)100-71(48-64-25-15-12-16-26-64)90(119)104-74-56-137-138-57-75(92(121)103-73(55-110)61(4)111)105-93(122)86(62(5)112)106-89(118)70(29-19-20-35-99)101-91(120)72(51-67-32-31-66-27-17-18-28-69(66)67)102-88(117)68(52-77(74)113)47-63-23-13-11-14-24-63/h11-18,21-28,30,32,49-50,59-62,68,70-75,79-81,86-87,110-112,125H,19-20,29,31,33-48,51-57,99H2,1-10H3,(H,100,114)(H,101,120)(H,102,117)(H,103,121)(H,104,119)(H,105,122)(H,106,118)(H,107,124)/b30-21-,58-22-/t59-,60+,61-,62-,68-,70+,71-,72-,73-,74+,75+,79+,80-,81+,86+,87+,96+,97+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 2017.91 g/mol, XLogP of 5.50, 42 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[2-[2-[2-[3-[[(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]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 147939208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).