[(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate

C61H81ClN7O18P — CID 118569007

About [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate

[(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate (PubChem CID 118569007) has the molecular formula C61H81ClN7O18P and a molecular weight of 1266.78 g/mol. Its IUPAC name is [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate
• PubChem CID: 118569007
• Molecular Formula: C61H81ClN7O18P
• Molecular Weight: 1266.78 g/mol
• Exact Mass: 1265.51
• IUPAC Name: [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate
• SMILES: CNCc1cc2ccccc2n1CCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]12C
• InChI: InChI=1S/C61H81ClN7O18P/c1-37-13-12-16-50(81-9)61(76)35-49(84-59(75)66-61)38(2)56-60(4,86-56)51(34-54(72)68(7)47-31-41(29-37)32-48(80-8)55(47)62)85-58(74)39(3)67(6)53(71)22-25-82-27-28-83-26-23-64-57(73)45(30-40-17-19-44(20-18-40)87-88(77,78)79)65-52(70)21-24-69-43(36-63-5)33-42-14-10-11-15-46(42)69/h10-20,31-33,38-39,45,49-51,56,63,76H,21-30,34-36H2,1-9H3,(H,64,73)(H,65,70)(H,66,75)(H2,77,78,79)/b16-12+,37-13+/t38-,39+,45+,49+,50-,51+,56+,60-,61+/m1/s1
• InChIKey: LAMRGLWGFPHBKY-YLQOTGLJSA-N
• XLogP: 5.02
• TPSA: 316.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1266.78
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate (CID 118569007) is [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate is CNCc1cc2ccccc2n1CCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]12C.

What is the InChIKey of [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

The InChIKey is LAMRGLWGFPHBKY-YLQOTGLJSA-N. The full InChI is InChI=1S/C61H81ClN7O18P/c1-37-13-12-16-50(81-9)61(76)35-49(84-59(75)66-61)38(2)56-60(4,86-56)51(34-54(72)68(7)47-31-41(29-37)32-48(80-8)55(47)62)85-58(74)39(3)67(6)53(71)22-25-82-27-28-83-26-23-64-57(73)45(30-40-17-19-44(20-18-40)87-88(77,78)79)65-52(70)21-24-69-43(36-63-5)33-42-14-10-11-15-46(42)69/h10-20,31-33,38-39,45,49-51,56,63,76H,21-30,34-36H2,1-9H3,(H,64,73)(H,65,70)(H,66,75)(H2,77,78,79)/b16-12+,37-13+/t38-,39+,45+,49+,50-,51+,56+,60-,61+/m1/s1.

What are the key properties of [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate?

[(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate has a molecular weight of 1266.78 g/mol, XLogP of 5.02, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R,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-[methyl-[3-[2-[2-[[(2S)-2-[3-[2-(methylaminomethyl)indol-1-yl]propanoylamino]-3-(4-phosphonooxyphenyl)propanoyl]amino]ethoxy]ethoxy]propanoyl]amino]propanoate is sourced from PubChem (CID 118569007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).