[(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate

C63H93ClN8O18 — CID 118121165

About [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate

[(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate (PubChem CID 118121165) has the molecular formula C63H93ClN8O18 and a molecular weight of 1285.93 g/mol. Its IUPAC name is [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate
• PubChem CID: 118121165
• Molecular Formula: C63H93ClN8O18
• Molecular Weight: 1285.93 g/mol
• Exact Mass: 1284.63
• IUPAC Name: [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=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)C2O[C@]21C
• InChI: InChI=1S/C63H93ClN8O18/c1-42-14-13-17-52(81-10)63(79)39-51(88-61(78)68-63)43(2)59-62(4,90-59)53(38-57(76)71(8)49-35-45(34-42)36-50(80-9)58(49)64)89-60(77)44(3)70(7)56(75)19-22-82-24-26-84-28-30-86-32-33-87-31-29-85-27-25-83-23-20-66-55(74)40-67-54(73)18-21-72-47(41-69(6)65-5)37-46-15-11-12-16-48(46)72/h11-17,35-37,43-44,51-53,59,65,79H,18-34,38-41H2,1-10H3,(H,66,74)(H,67,73)(H,68,78)/b17-13+,42-14+/t43-,44+,51+,52-,53+,59?,62+,63+/m1/s1
• InChIKey: QVOALUFYUUIQQX-XCWJCRKISA-N
• XLogP: 3.85
• TPSA: 290.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.93
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-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-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate?

The IUPAC name of [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate (CID 118121165) is [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate.

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

The canonical SMILES for [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=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)C2O[C@]21C.

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

The InChIKey is QVOALUFYUUIQQX-XCWJCRKISA-N. The full InChI is InChI=1S/C63H93ClN8O18/c1-42-14-13-17-52(81-10)63(79)39-51(88-61(78)68-63)43(2)59-62(4,90-59)53(38-57(76)71(8)49-35-45(34-42)36-50(80-9)58(49)64)89-60(77)44(3)70(7)56(75)19-22-82-24-26-84-28-30-86-32-33-87-31-29-85-27-25-83-23-20-66-55(74)40-67-54(73)18-21-72-47(41-69(6)65-5)37-46-15-11-12-16-48(46)72/h11-17,35-37,43-44,51-53,59,65,79H,18-34,38-41H2,1-10H3,(H,66,74)(H,67,73)(H,68,78)/b17-13+,42-14+/t43-,44+,51+,52-,53+,59?,62+,63+/m1/s1.

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

[(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate has a molecular weight of 1285.93 g/mol, XLogP of 3.85, 34 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,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-[methyl-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl]amino]propanoate is sourced from PubChem (CID 118121165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).