[(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate

C58H84ClN9O14 — CID 118117974

About [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate

[(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate (PubChem CID 118117974) has the molecular formula C58H84ClN9O14 and a molecular weight of 1166.81 g/mol. Its IUPAC name is [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate
• PubChem CID: 118117974
• Molecular Formula: C58H84ClN9O14
• Molecular Weight: 1166.81 g/mol
• Exact Mass: 1165.58
• IUPAC Name: [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate
• SMILES: CNN(C)Cc1cc2cccnc2n1CCC(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C[C@]1(OC(=O)[C@H](C)N(C)C(C)=O)CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]21C
• InChI: InChI=1S/C58H84ClN9O14/c1-36-16-14-18-47(77-13)58(75)33-46(80-55(74)63-58)38(3)52-56(6,81-52)57(82-54(73)39(4)66(10)40(5)69,34-50(72)67(11)44-29-41(28-36)30-45(76-12)51(44)59)32-37(2)65(9)49(71)20-24-78-26-27-79-25-22-61-48(70)19-23-68-43(35-64(8)60-7)31-42-17-15-21-62-53(42)68/h14-18,21,29-31,37-39,46-47,52,60,75H,19-20,22-28,32-35H2,1-13H3,(H,61,70)(H,63,74)/b18-14+,36-16+/t37-,38+,39-,46-,47?,52-,56+,57-,58-/m0/s1
• InChIKey: JZZZNFIGJDUWBA-WNNPOWILSA-N
• XLogP: 4.69
• TPSA: 257.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.81
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
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,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate?

The IUPAC name of [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate (CID 118117974) is [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate?

The canonical SMILES for [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate is CNN(C)Cc1cc2cccnc2n1CCC(=O)NCCOCCOCCC(=O)N(C)[C@@H](C)C[C@]1(OC(=O)[C@H](C)N(C)C(C)=O)CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)[C@@]2(O)C[C@H](OC(=O)N2)[C@@H](C)[C@@H]2O[C@]21C.

What is the InChIKey of [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate?

The InChIKey is JZZZNFIGJDUWBA-WNNPOWILSA-N. The full InChI is InChI=1S/C58H84ClN9O14/c1-36-16-14-18-47(77-13)58(75)33-46(80-55(74)63-58)38(3)52-56(6,81-52)57(82-54(73)39(4)66(10)40(5)69,34-50(72)67(11)44-29-41(28-36)30-45(76-12)51(44)59)32-37(2)65(9)49(71)20-24-78-26-27-79-25-22-61-48(70)19-23-68-43(35-64(8)60-7)31-42-17-15-21-62-53(42)68/h14-18,21,29-31,37-39,46-47,52,60,75H,19-20,22-28,32-35H2,1-13H3,(H,61,70)(H,63,74)/b18-14+,36-16+/t37-,38+,39-,46-,47?,52-,56+,57-,58-/m0/s1.

What are the key properties of [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate?

[(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate has a molecular weight of 1166.81 g/mol, XLogP of 4.69, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5R,6S,16E,18E,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-6-[(2S)-2-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]pyrrolo[2,3-b]pyridin-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]propyl]-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-[acetyl(methyl)amino]propanoate is sourced from PubChem (CID 118117974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).