[(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C87H111Cl2N5O21 — CID 161150186

About [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

[(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 161150186) has the molecular formula C87H111Cl2N5O21 and a molecular weight of 1633.76 g/mol. Its IUPAC name is [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• PubChem CID: 161150186
• Molecular Formula: C87H111Cl2N5O21
• Molecular Weight: 1633.76 g/mol
• Exact Mass: 1631.71
• IUPAC Name: [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
• SMILES: CN[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)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc3c(c1)CCNC3)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.O=C(O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C43H54ClN3O10.C33H45ClN2O9.C11H12O2/c1-24-10-9-11-34(54-8)43(52)21-33(55-37(49)22-43)25(2)39-42(4,57-39)35(20-36(48)47(6)31-17-27(16-24)18-32(53-7)38(31)44)56-41(51)26(3)46(5)40(50)29-12-13-30-23-45-15-14-28(30)19-29;1-18-10-9-11-25(42-8)33(40)16-24(43-28(38)17-33)19(2)30-32(4,45-30)26(44-31(39)20(3)35-5)15-27(37)36(6)22-13-21(12-18)14-23(41-7)29(22)34;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h9-13,17-19,25-26,33-35,39,45,52H,14-16,20-23H2,1-8H3;9-11,13-14,19-20,24-26,30,35,40H,12,15-17H2,1-8H3;5-7H,1-4H2,(H,12,13)/b11-9+,24-10+;11-9+,18-10+;/t25-,26+,33+,34-,35+,39+,42+,43-;19-,20+,24+,25-,26+,30+,32+,33-;/m11./s1
• InChIKey: UOOOZFJPYPKINU-KJBUJJAKSA-N
• XLogP: 10.51
• TPSA: 329.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.76
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The IUPAC name of [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 161150186) is [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

What is the SMILES notation for [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The canonical SMILES for [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CN[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)CC(=O)O[C@@H](C2)[C@@H](C)[C@@H]2O[C@@]12C.COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc3c(c1)CCNC3)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.O=C(O)c1ccc2c(c1)CCCC2.

What is the InChIKey of [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

The InChIKey is UOOOZFJPYPKINU-KJBUJJAKSA-N. The full InChI is InChI=1S/C43H54ClN3O10.C33H45ClN2O9.C11H12O2/c1-24-10-9-11-34(54-8)43(52)21-33(55-37(49)22-43)25(2)39-42(4,57-39)35(20-36(48)47(6)31-17-27(16-24)18-32(53-7)38(31)44)56-41(51)26(3)46(5)40(50)29-12-13-30-23-45-15-14-28(30)19-29;1-18-10-9-11-25(42-8)33(40)16-24(43-28(38)17-33)19(2)30-32(4,45-30)26(44-31(39)20(3)35-5)15-27(37)36(6)22-13-21(12-18)14-23(41-7)29(22)34;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h9-13,17-19,25-26,33-35,39,45,52H,14-16,20-23H2,1-8H3;9-11,13-14,19-20,24-26,30,35,40H,12,15-17H2,1-8H3;5-7H,1-4H2,(H,12,13)/b11-9+,24-10+;11-9+,18-10+;/t25-,26+,33+,34-,35+,39+,42+,43-;19-,20+,24+,25-,26+,30+,32+,33-;/m11./s1.

What are the key properties of [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?

[(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 1633.76 g/mol, XLogP of 10.51, 12 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,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-(methylamino)propanoate;[(1S,2R,3S,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-[methyl(1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate;5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 161150186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).