[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

C107H138ClN13O24S — CID 158469357

About [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (PubChem CID 158469357) has the molecular formula C107H138ClN13O24S and a molecular weight of 2057.87 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• PubChem CID: 158469357
• Molecular Formula: C107H138ClN13O24S
• Molecular Weight: 2057.87 g/mol
• Exact Mass: 2055.94
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CC[C@H]3C(=O)C[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C)C1=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)C2
• InChI: InChI=1S/C107H138ClN13O24S/c1-61(2)45-77(100(134)110-42-24-43-121-93(130)55-86(104(121)138)146-44-40-91(128)118(8)64(5)105(139)144-88-56-92(129)119(9)81-50-69(51-84(141-11)95(81)108)46-62(3)25-23-33-87(142-12)107(140)57-85(143-94(131)58-107)63(4)97-106(88,7)145-97)115-101(135)78(48-66-26-15-13-16-27-66)113-90(127)60-112-89(126)39-38-80-83(125)54-71(47-68-34-36-73(123)37-35-68)99(133)114-76(52-72-59-111-75-32-20-19-31-74(72)75)82(124)53-70(30-21-22-41-109)98(132)117-96(65(6)122)102(136)116-79(103(137)120(80)10)49-67-28-17-14-18-29-67/h13-20,23,25-29,31-37,50-51,59,61,63-65,70-71,76-80,85-88,96-97,111,122-123,140H,21-22,24,30,38-49,52-58,60,109H2,1-12H3,(H,110,134)(H,112,126)(H,113,127)(H,114,133)(H,115,135)(H,116,136)(H,117,132)/b33-23-,62-25-/t63-,64+,65-,70-,71-,76-,77+,78+,79+,80+,85+,86?,87-,88+,96+,97+,106+,107-/m1/s1
• InChIKey: HGDSYUQXOMQQKX-LSXQFRQUSA-N
• XLogP: 6.55
• TPSA: 522.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 37
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.87
LogP ≤ 5	6.55
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': 'phthalimide', '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,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate (CID 158469357) is [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSC1CC(=O)N(CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)CNC(=O)CC[C@H]3C(=O)C[C@@H](Cc4ccc(O)cc4)C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N3C)C1=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)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

The InChIKey is HGDSYUQXOMQQKX-LSXQFRQUSA-N. The full InChI is InChI=1S/C107H138ClN13O24S/c1-61(2)45-77(100(134)110-42-24-43-121-93(130)55-86(104(121)138)146-44-40-91(128)118(8)64(5)105(139)144-88-56-92(129)119(9)81-50-69(51-84(141-11)95(81)108)46-62(3)25-23-33-87(142-12)107(140)57-85(143-94(131)58-107)63(4)97-106(88,7)145-97)115-101(135)78(48-66-26-15-13-16-27-66)113-90(127)60-112-89(126)39-38-80-83(125)54-71(47-68-34-36-73(123)37-35-68)99(133)114-76(52-72-59-111-75-32-20-19-31-74(72)75)82(124)53-70(30-21-22-41-109)98(132)117-96(65(6)122)102(136)116-79(103(137)120(80)10)49-67-28-17-14-18-29-67/h13-20,23,25-29,31-37,50-51,59,61,63-65,70-71,76-80,85-88,96-97,111,122-123,140H,21-22,24,30,38-49,52-58,60,109H2,1-12H3,(H,110,134)(H,112,126)(H,113,127)(H,114,133)(H,115,135)(H,116,136)(H,117,132)/b33-23-,62-25-/t63-,64+,65-,70-,71-,76-,77+,78+,79+,80+,85+,86?,87-,88+,96+,97+,106+,107-/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate has a molecular weight of 2057.87 g/mol, XLogP of 6.55, 37 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,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[3-[[(2S)-2-[[(2S)-2-[[2-[3-[(2S,5S,8S,11R,14R,17R)-17-(4-aminobutyl)-5-benzyl-2-[(1R)-1-hydroxyethyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-7-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,13-tetrazacyclooctadec-8-yl]propanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate is sourced from PubChem (CID 158469357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).