[(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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate

C87H113ClN10O20S2 — CID 158676049

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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate (PubChem CID 158676049) has the molecular formula C87H113ClN10O20S2 and a molecular weight of 1718.50 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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate
• PubChem CID: 158676049
• Molecular Formula: C87H113ClN10O20S2
• Molecular Weight: 1718.50 g/mol
• Exact Mass: 1716.73
• 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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCSSCC(=O)NCCNC(=O)CC[C@H]1C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C)[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/C87H113ClN10O20S2/c1-50-19-18-25-71(115-10)87(113)46-70(116-77(107)47-87)51(2)80-86(5,118-80)72(45-76(106)97(7)66-40-56(37-50)41-69(114-9)78(66)88)117-85(112)52(3)96(6)75(105)32-36-119-120-49-74(104)91-35-34-90-73(103)31-30-65-68(102)44-58(38-55-26-28-60(100)29-27-55)82(109)93-63(42-59-48-92-62-24-15-14-23-61(59)62)67(101)43-57(22-16-17-33-89)81(108)95-79(53(4)99)83(110)94-64(84(111)98(65)8)39-54-20-12-11-13-21-54/h11-15,18-21,23-29,40-41,48,51-53,57-58,63-65,70-72,79-80,92,99-100,113H,16-17,22,30-39,42-47,49,89H2,1-10H3,(H,90,103)(H,91,104)(H,93,109)(H,94,110)(H,95,108)/b25-18-,50-19-/t51-,52?,53-,57-,58-,63-,64+,65+,70+,71-,72+,79+,80+,86+,87-/m1/s1
• InChIKey: IENPANAWJYOTCC-YPJUETODSA-N
• XLogP: 6.42
• TPSA: 426.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1718.50
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

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,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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate (CID 158676049) 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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)N(C)C(=O)CCSSCC(=O)NCCNC(=O)CC[C@H]1C(=O)C[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)N1C)[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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate?

The InChIKey is IENPANAWJYOTCC-YPJUETODSA-N. The full InChI is InChI=1S/C87H113ClN10O20S2/c1-50-19-18-25-71(115-10)87(113)46-70(116-77(107)47-87)51(2)80-86(5,118-80)72(45-76(106)97(7)66-40-56(37-50)41-69(114-9)78(66)88)117-85(112)52(3)96(6)75(105)32-36-119-120-49-74(104)91-35-34-90-73(103)31-30-65-68(102)44-58(38-55-26-28-60(100)29-27-55)82(109)93-63(42-59-48-92-62-24-15-14-23-61(59)62)67(101)43-57(22-16-17-33-89)81(108)95-79(53(4)99)83(110)94-64(84(111)98(65)8)39-54-20-12-11-13-21-54/h11-15,18-21,23-29,40-41,48,51-53,57-58,63-65,70-72,79-80,92,99-100,113H,16-17,22,30-39,42-47,49,89H2,1-10H3,(H,90,103)(H,91,104)(H,93,109)(H,94,110)(H,95,108)/b25-18-,50-19-/t51-,52?,53-,57-,58-,63-,64+,65+,70+,71-,72+,79+,80+,86+,87-/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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate has a molecular weight of 1718.50 g/mol, XLogP of 6.42, 28 rotatable bonds, 10 hydrogen bond donors, and 23 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] 2-[3-[[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]ethylamino]-2-oxoethyl]disulfanyl]propanoyl-methylamino]propanoate is sourced from PubChem (CID 158676049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).