[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate

C56H78ClN7O12 — CID 161441645

About [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate

[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate (PubChem CID 161441645) has the molecular formula C56H78ClN7O12 and a molecular weight of 1076.73 g/mol. Its IUPAC name is [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate
• PubChem CID: 161441645
• Molecular Formula: C56H78ClN7O12
• Molecular Weight: 1076.73 g/mol
• Exact Mass: 1075.54
• IUPAC Name: [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate
• SMILES: CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CO)C(=O)CCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)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/C56H78ClN7O12/c1-34-18-17-22-46(73-10)56(72)31-45(74-54(71)60-56)36(3)52-55(5,76-52)47(30-50(69)63(9)43-28-38(26-34)27-35(2)51(43)57)75-53(70)37(4)62(8)49(68)23-14-12-11-13-21-44(66)41(33-65)59-48(67)24-25-64-40(32-61(7)58-6)29-39-19-15-16-20-42(39)64/h15-20,22,27-29,36-37,41,45-47,52,58,65,72H,11-14,21,23-26,30-33H2,1-10H3,(H,59,67)(H,60,71)/b22-17+,34-18+/t36-,37+,41+,45+,46-,47+,52?,55+,56-/m1/s1
• InChIKey: WDVSGYPUTLCBBD-XFQSEEEESA-N
• XLogP: 5.81
• TPSA: 233.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.73
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate (CID 161441645) is [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate is CNN(C)Cc1cc2ccccc2n1CCC(=O)N[C@@H](CO)C(=O)CCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c2cc(cc(C)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,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate?

The InChIKey is WDVSGYPUTLCBBD-XFQSEEEESA-N. The full InChI is InChI=1S/C56H78ClN7O12/c1-34-18-17-22-46(73-10)56(72)31-45(74-54(71)60-56)36(3)52-55(5,76-52)47(30-50(69)63(9)43-28-38(26-34)27-35(2)51(43)57)75-53(70)37(4)62(8)49(68)23-14-12-11-13-21-44(66)41(33-65)59-48(67)24-25-64-40(32-61(7)58-6)29-39-19-15-16-20-42(39)64/h15-20,22,27-29,36-37,41,45-47,52,58,65,72H,11-14,21,23-26,30-33H2,1-10H3,(H,59,67)(H,60,71)/b22-17+,34-18+/t36-,37+,41+,45+,46-,47+,52?,55+,56-/m1/s1.

What are the key properties of [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate?

[(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate has a molecular weight of 1076.73 g/mol, XLogP of 5.81, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-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-[[(9S)-10-hydroxy-9-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]-8-oxodecanoyl]-methylamino]propanoate is sourced from PubChem (CID 161441645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).