[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate

C55H77ClN8O15 — CID 126612907

About [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate (PubChem CID 126612907) has the molecular formula C55H77ClN8O15 and a molecular weight of 1125.71 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate
• PubChem CID: 126612907
• Molecular Formula: C55H77ClN8O15
• Molecular Weight: 1125.71 g/mol
• Exact Mass: 1124.52
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NC(CO)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](O)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C
• InChI: InChI=1S/C55H77ClN8O15/c1-33-13-12-16-44(66)55(73)30-43(77-53(72)60-55)34(2)50-54(4,79-50)45(29-48(69)63(8)41-26-36(25-33)27-42(74-9)49(41)56)78-52(71)35(3)62(7)47(68)18-21-75-23-24-76-22-19-58-51(70)39(32-65)59-46(67)17-20-64-38(31-61(6)57-5)28-37-14-10-11-15-40(37)64/h10-16,26-28,34-35,39,43-45,50,57,65-66,73H,17-25,29-32H2,1-9H3,(H,58,70)(H,59,67)(H,60,72)/b16-12+,33-13+/t34-,35+,39?,43+,44-,45+,50?,54+,55+/m1/s1
• InChIKey: BQZKGQVQFSAVAI-BIZREFQUSA-N
• XLogP: 2.49
• TPSA: 284.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.71
LogP ≤ 5	2.49
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate (CID 126612907) is [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)NC(CO)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](O)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)C2O[C@]21C.

What is the InChIKey of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate?

The InChIKey is BQZKGQVQFSAVAI-BIZREFQUSA-N. The full InChI is InChI=1S/C55H77ClN8O15/c1-33-13-12-16-44(66)55(73)30-43(77-53(72)60-55)34(2)50-54(4,79-50)45(29-48(69)63(8)41-26-36(25-33)27-42(74-9)49(41)56)78-52(71)35(3)62(7)47(68)18-21-75-23-24-76-22-19-58-51(70)39(32-65)59-46(67)17-20-64-38(31-61(6)57-5)28-37-14-10-11-15-40(37)64/h10-16,26-28,34-35,39,43-45,50,57,65-66,73H,17-25,29-32H2,1-9H3,(H,58,70)(H,59,67)(H,60,72)/b16-12+,33-13+/t34-,35+,39?,43+,44-,45+,50?,54+,55+/m1/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate?

[(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate has a molecular weight of 1125.71 g/mol, XLogP of 2.49, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21S)-11-chloro-20,21-dihydroxy-12-methoxy-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-[[3-hydroxy-2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]propanoyl]amino]ethoxy]ethoxy]propanoyl-methylamino]propanoate is sourced from PubChem (CID 126612907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).