3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate

C80H106N6O22 — CID 157167037

About 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate

3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate (PubChem CID 157167037) has the molecular formula C80H106N6O22 and a molecular weight of 1503.75 g/mol. Its IUPAC name is 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate.

Molecular Properties

• Compound Name: 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate
• PubChem CID: 157167037
• Molecular Formula: C80H106N6O22
• Molecular Weight: 1503.75 g/mol
• Exact Mass: 1502.74
• IUPAC Name: 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate
• SMILES: CO[C@@H]1/C=C/C=C(\C)Cc2ccc(C)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.COc1cc(N)cc(C(=O)O)c1.COc1cc2cc(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.Cc1ccc(C(=O)O)cc1N
• InChI: InChI=1S/C32H44N2O9.C32H44N2O8.C8H9NO3.C8H9NO2/c1-18(2)29(36)42-26-16-27(35)34(6)22-13-21(14-23(15-22)39-7)12-19(3)10-9-11-25(40-8)32(38)17-24(41-30(37)33-32)20(4)28-31(26,5)43-28;1-18(2)29(36)41-26-16-27(35)34(7)23-15-22(13-12-20(23)4)14-19(3)10-9-11-25(39-8)32(38)17-24(40-30(37)33-32)21(5)28-31(26,6)42-28;1-12-7-3-5(8(10)11)2-6(9)4-7;1-5-2-3-6(8(10)11)4-7(5)9/h9-11,13-15,18,20,24-26,28,38H,12,16-17H2,1-8H3,(H,33,37);9-13,15,18,21,24-26,28,38H,14,16-17H2,1-8H3,(H,33,37);2-4H,9H2,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11)/b2*11-9+,19-10+;;/t20-,24+,25-,26+,28+,31+,32+;21-,24+,25-,26+,28+,31+,32+;;/m11../s1
• InChIKey: ANAOYUNUCHCSLP-GKLRQKNDSA-N
• XLogP: 9.89
• TPSA: 398.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1503.75
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate?

The IUPAC name of 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate (CID 157167037) is 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate.

What is the SMILES notation for 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate?

The canonical SMILES for 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate is CO[C@@H]1/C=C/C=C(\C)Cc2ccc(C)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.COc1cc(N)cc(C(=O)O)c1.COc1cc2cc(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.Cc1ccc(C(=O)O)cc1N.

What is the InChIKey of 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate?

The InChIKey is ANAOYUNUCHCSLP-GKLRQKNDSA-N. The full InChI is InChI=1S/C32H44N2O9.C32H44N2O8.C8H9NO3.C8H9NO2/c1-18(2)29(36)42-26-16-27(35)34(6)22-13-21(14-23(15-22)39-7)12-19(3)10-9-11-25(40-8)32(38)17-24(41-30(37)33-32)20(4)28-31(26,5)43-28;1-18(2)29(36)41-26-16-27(35)34(7)23-15-22(13-12-20(23)4)14-19(3)10-9-11-25(39-8)32(38)17-24(40-30(37)33-32)21(5)28-31(26,6)42-28;1-12-7-3-5(8(10)11)2-6(9)4-7;1-5-2-3-6(8(10)11)4-7(5)9/h9-11,13-15,18,20,24-26,28,38H,12,16-17H2,1-8H3,(H,33,37);9-13,15,18,21,24-26,28,38H,14,16-17H2,1-8H3,(H,33,37);2-4H,9H2,1H3,(H,10,11);2-4H,9H2,1H3,(H,10,11)/b2*11-9+,19-10+;;/t20-,24+,25-,26+,28+,31+,32+;21-,24+,25-,26+,28+,31+,32+;;/m11../s1.

What are the key properties of 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate?

3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate has a molecular weight of 1503.75 g/mol, XLogP of 9.89, 10 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-methoxybenzoic acid;3-amino-4-methylbenzoic acid;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-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-methylpropanoate;[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-21-hydroxy-20-methoxy-2,5,9,11,16-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] 2-methylpropanoate is sourced from PubChem (CID 157167037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).