[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate

C104H145Cl2N7O26 — CID 159614477

About [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate

[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate (PubChem CID 159614477) has the molecular formula C104H145Cl2N7O26 and a molecular weight of 1980.23 g/mol. Its IUPAC name is [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate
• PubChem CID: 159614477
• Molecular Formula: C104H145Cl2N7O26
• Molecular Weight: 1980.23 g/mol
• Exact Mass: 1977.96
• IUPAC Name: [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCCC(=O)CCC(CCC(=O)NCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)OC(C3)[C@@H](C)C3O[C@]31C)NC(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C)cc1)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C104H145Cl2N7O26/c1-60(2)64(6)77(115)48-63(5)97(123)108-72-39-37-69(38-40-72)59-133-100(126)109-73(41-43-74(114)32-24-21-22-25-35-87(117)110(13)67(9)98(124)136-84-53-89(119)112(15)75-49-70(51-78(129-17)93(75)105)46-61(3)30-28-33-82(131-19)103(127)55-80(134-91(121)57-103)65(7)95-101(84,11)138-95)42-44-86(116)107-45-27-23-26-36-88(118)111(14)68(10)99(125)137-85-54-90(120)113(16)76-50-71(52-79(130-18)94(76)106)47-62(4)31-29-34-83(132-20)104(128)56-81(135-92(122)58-104)66(8)96-102(85,12)139-96/h28-31,33-34,37-40,49-52,60,63-68,73,80-85,95-96,127-128H,21-27,32,35-36,41-48,53-59H2,1-20H3,(H,107,116)(H,108,123)(H,109,126)/b33-28+,34-29+,61-30+,62-31+/t63-,64+,65-,66-,67+,68+,73?,80?,81?,82-,83-,84+,85+,95?,96?,101+,102+,103-,104-/m1/s1
• InChIKey: MNCNLHYFFDWWPZ-WUDQCETGSA-N
• XLogP: 13.81
• TPSA: 419.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1980.23
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate?

The IUPAC name of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate (CID 159614477) is [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate.

What is the SMILES notation for [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate?

The canonical SMILES for [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCCCCCC(=O)CCC(CCC(=O)NCCCCCC(=O)N(C)[C@@H](C)C(=O)O[C@H]1CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@]3(O)CC(=O)OC(C3)[C@@H](C)C3O[C@]31C)NC(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C)cc1)[C@]1(C)OC1[C@H](C)C1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate?

The InChIKey is MNCNLHYFFDWWPZ-WUDQCETGSA-N. The full InChI is InChI=1S/C104H145Cl2N7O26/c1-60(2)64(6)77(115)48-63(5)97(123)108-72-39-37-69(38-40-72)59-133-100(126)109-73(41-43-74(114)32-24-21-22-25-35-87(117)110(13)67(9)98(124)136-84-53-89(119)112(15)75-49-70(51-78(129-17)93(75)105)46-61(3)30-28-33-82(131-19)103(127)55-80(134-91(121)57-103)65(7)95-101(84,11)138-95)42-44-86(116)107-45-27-23-26-36-88(118)111(14)68(10)99(125)137-85-54-90(120)113(16)76-50-71(52-79(130-18)94(76)106)47-62(4)31-29-34-83(132-20)104(128)56-81(135-92(122)58-104)66(8)96-102(85,12)139-96/h28-31,33-34,37-40,49-52,60,63-68,73,80-85,95-96,127-128H,21-27,32,35-36,41-48,53-59H2,1-20H3,(H,107,116)(H,108,123)(H,109,126)/b33-28+,34-29+,61-30+,62-31+/t63-,64+,65-,66-,67+,68+,73?,80?,81?,82-,83-,84+,85+,95?,96?,101+,102+,103-,104-/m1/s1.

What are the key properties of [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate?

[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate has a molecular weight of 1980.23 g/mol, XLogP of 13.81, 38 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[14-[[6-[[(2S)-1-[[(2R,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]amino]-8,14-dioxo-11-[[4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]tetradecanoyl]-methylamino]propanoate is sourced from PubChem (CID 159614477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).