[(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane

C83H121Cl2N11O26 — CID 158634567

About [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane

[(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane (PubChem CID 158634567) has the molecular formula C83H121Cl2N11O26 and a molecular weight of 1759.84 g/mol. Its IUPAC name is [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane.

Molecular Properties

• Compound Name: [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane
• PubChem CID: 158634567
• Molecular Formula: C83H121Cl2N11O26
• Molecular Weight: 1759.84 g/mol
• Exact Mass: 1757.79
• IUPAC Name: [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane
• SMILES: C.CNC(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C.COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)COCC(=O)NC(C)C(=O)CC(C)C(=O)NC(C)C(=O)NCCNC(=O)CON)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C50H73ClN8O17.C32H44ClN3O9.CH4/c1-26-13-12-14-37(71-11)50(69)22-36(74-48(68)57-50)28(3)44-49(7,76-44)38(21-41(63)59(9)33-19-32(17-26)20-35(70-10)43(33)51)75-47(67)31(6)58(8)42(64)25-72-23-40(62)55-29(4)34(60)18-27(2)45(65)56-30(5)46(66)54-16-15-53-39(61)24-73-52;1-17-10-9-11-24(42-8)32(40)16-23(43-30(39)35-32)18(2)28-31(4,45-28)25(44-29(38)19(3)34-5)15-26(37)36(6)21-13-20(12-17)14-22(41-7)27(21)33;/h12-14,19-20,27-31,36-38,44,69H,15-18,21-25,52H2,1-11H3,(H,53,61)(H,54,66)(H,55,62)(H,56,65)(H,57,68);9-11,13-14,18-19,23-25,28,34,40H,12,15-16H2,1-8H3,(H,35,39);1H4/b14-12+,26-13+;11-9+,17-10+
• InChIKey: HZPODIXBHROJLT-UDTYHXJYSA-N
• XLogP: 4.17
• TPSA: 482.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1759.84
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane?

The IUPAC name of [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane (CID 158634567) is [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane.

What is the SMILES notation for [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane?

The canonical SMILES for [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane is C.CNC(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)C2(O)CC(OC(=O)N2)C(C)C2OC12C.COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)COCC(=O)NC(C)C(=O)CC(C)C(=O)NC(C)C(=O)NCCNC(=O)CON)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane?

The InChIKey is HZPODIXBHROJLT-UDTYHXJYSA-N. The full InChI is InChI=1S/C50H73ClN8O17.C32H44ClN3O9.CH4/c1-26-13-12-14-37(71-11)50(69)22-36(74-48(68)57-50)28(3)44-49(7,76-44)38(21-41(63)59(9)33-19-32(17-26)20-35(70-10)43(33)51)75-47(67)31(6)58(8)42(64)25-72-23-40(62)55-29(4)34(60)18-27(2)45(65)56-30(5)46(66)54-16-15-53-39(61)24-73-52;1-17-10-9-11-24(42-8)32(40)16-23(43-30(39)35-32)18(2)28-31(4,45-28)25(44-29(38)19(3)34-5)15-26(37)36(6)21-13-20(12-17)14-22(41-7)27(21)33;/h12-14,19-20,27-31,36-38,44,69H,15-18,21-25,52H2,1-11H3,(H,53,61)(H,54,66)(H,55,62)(H,56,65)(H,57,68);9-11,13-14,18-19,23-25,28,34,40H,12,15-16H2,1-8H3,(H,35,39);1H4/b14-12+,26-13+;11-9+,17-10+;.

What are the key properties of [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane?

[(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane has a molecular weight of 1759.84 g/mol, XLogP of 4.17, 26 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-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] 2-[[2-[2-[[6-[[1-[2-[(2-aminooxyacetyl)amino]ethylamino]-1-oxopropan-2-yl]amino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]acetyl]-methylamino]propanoate;[(16E,18E)-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] 2-(methylamino)propanoate;methane is sourced from PubChem (CID 158634567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).