(1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid

C127H171BBrN9O9 — CID 160959066

About (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid

(1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid (PubChem CID 160959066) has the molecular formula C127H171BBrN9O9 and a molecular weight of 2058.53 g/mol. Its IUPAC name is (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid.

Molecular Properties

• Compound Name: (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid
• PubChem CID: 160959066
• Molecular Formula: C127H171BBrN9O9
• Molecular Weight: 2058.53 g/mol
• Exact Mass: 2056.25
• IUPAC Name: (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc(O)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Br)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.Cc1cccc(B(O)O)c1.Cc1cccc(C2=C3C4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@@]3(C)[C@]3(C)CCC4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)c1
• InChI: InChI=1S/C45H59N3O2.C38H52BrN3O2.C37H51N3O3.C7H9BO2/c1-28-13-12-16-30(23-28)31-24-35-42(6)25-32-37(47-48-38(32)46)41(4,5)34(42)17-18-43(35,7)44(8)20-22-45(21-19-40(2,3)26-33(45)36(31)44)39(49)50-27-29-14-10-9-11-15-29;1-33(2)15-17-38(32(43)44-22-23-11-9-8-10-12-23)18-16-37(7)29(25(38)21-33)26(39)19-28-35(5)20-24-30(41-42-31(24)40)34(3,4)27(35)13-14-36(28,37)6;1-32(2)13-15-37(31(42)43)16-14-36(7)28(25(37)20-32)23(21-9-8-10-22(41)17-21)18-27-34(5)19-24-29(39-40-30(24)38)33(3,4)26(34)11-12-35(27,36)6;1-6-3-2-4-7(5-6)8(9)10/h9-16,23,33-35H,17-22,24-27H2,1-8H3,(H3,46,47,48);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);8-10,17,25-27,41H,11-16,18-20H2,1-7H3,(H,42,43)(H3,38,39,40);2-5,9-10H,1H3/t33?,34?,35?,42-,43+,44+,45-;25?,27?,28?,35-,36+,37+,38-;25?,26?,27?,34-,35+,36+,37-;/m000./s1
• InChIKey: SWTWKXUJJCXYSG-YVHBVXPQSA-N
• XLogP: 27.46
• TPSA: 314.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.53
LogP ≤ 5	27.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid?

The IUPAC name of (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid (CID 160959066) is (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid.

What is the SMILES notation for (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid?

The canonical SMILES for (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=C(c4cccc(O)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(Br)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.Cc1cccc(B(O)O)c1.Cc1cccc(C2=C3C4CC(C)(C)CC[C@]4(C(=O)OCc4ccccc4)CC[C@@]3(C)[C@]3(C)CCC4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)c1.

What is the InChIKey of (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid?

The InChIKey is SWTWKXUJJCXYSG-YVHBVXPQSA-N. The full InChI is InChI=1S/C45H59N3O2.C38H52BrN3O2.C37H51N3O3.C7H9BO2/c1-28-13-12-16-30(23-28)31-24-35-42(6)25-32-37(47-48-38(32)46)41(4,5)34(42)17-18-43(35,7)44(8)20-22-45(21-19-40(2,3)26-33(45)36(31)44)39(49)50-27-29-14-10-9-11-15-29;1-33(2)15-17-38(32(43)44-22-23-11-9-8-10-12-23)18-16-37(7)29(25(38)21-33)26(39)19-28-35(5)20-24-30(41-42-31(24)40)34(3,4)27(35)13-14-36(28,37)6;1-32(2)13-15-37(31(42)43)16-14-36(7)28(25(37)20-32)23(21-9-8-10-22(41)17-21)18-27-34(5)19-24-29(39-40-30(24)38)33(3,4)26(34)11-12-35(27,36)6;1-6-3-2-4-7(5-6)8(9)10/h9-16,23,33-35H,17-22,24-27H2,1-8H3,(H3,46,47,48);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);8-10,17,25-27,41H,11-16,18-20H2,1-7H3,(H,42,43)(H3,38,39,40);2-5,9-10H,1H3/t33?,34?,35?,42-,43+,44+,45-;25?,27?,28?,35-,36+,37+,38-;25?,26?,27?,34-,35+,36+,37-;/m000./s1.

What are the key properties of (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid?

(1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid has a molecular weight of 2058.53 g/mol, XLogP of 27.46, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,15R)-18-amino-12-(3-hydroxyphenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;benzyl (1R,2S,5S,15R)-18-amino-12-bromo-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-(3-methylphenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;(3-methylphenyl)boronic acid is sourced from PubChem (CID 160959066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).