benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine

C137H186BBrI2N12O12 — CID 159623925

About benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine

benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine (PubChem CID 159623925) has the molecular formula C137H186BBrI2N12O12 and a molecular weight of 2537.59 g/mol. Its IUPAC name is benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine.

Molecular Properties

• Compound Name: benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine
• PubChem CID: 159623925
• Molecular Formula: C137H186BBrI2N12O12
• Molecular Weight: 2537.59 g/mol
• Exact Mass: 2535.17
• IUPAC Name: benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine
• SMILES: C.C.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.Cc1ccc(B(O)O)cc1[N+](=O)[O-].Cc1ccc(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)cc1N.Cc1ccc(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)cc1[N+](=O)[O-].II
• InChI: InChI=1S/C45H58N4O4.C45H60N4O2.C38H52BrN3O2.C7H8BNO4.2CH4.I2/c1-27-14-15-29(22-33(27)49(51)52)30-23-35-42(6)24-31-37(47-48-38(31)46)41(4,5)34(42)16-17-43(35,7)44(8)19-21-45(20-18-40(2,3)25-32(45)36(30)44)39(50)53-26-28-12-10-9-11-13-28;1-27-14-15-29(22-33(27)46)30-23-35-42(6)24-31-37(48-49-38(31)47)41(4,5)34(42)16-17-43(35,7)44(8)19-21-45(20-18-40(2,3)25-32(45)36(30)44)39(50)51-26-28-12-10-9-11-13-28;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;1-5-2-3-6(8(10)11)4-7(5)9(12)13;;;1-2/h9-15,22,32,34-35H,16-21,23-26H2,1-8H3,(H3,46,47,48);9-15,22,32,34-35H,16-21,23-26,46H2,1-8H3,(H3,47,48,49);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);2-4,10-11H,1H3;2*1H4;/t2*32?,34?,35?,42-,43+,44+,45-;25?,27?,28?,35-,36+,37+,38-;;;;/m000..../s1
• InChIKey: MOFZPENJWNGKBR-JPMWSIJJSA-N
• XLogP: 32.16
• TPSA: 395.76 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.59
LogP ≤ 5	32.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine?

The IUPAC name of benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine (CID 159623925) is benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine.

What is the SMILES notation for benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine?

The canonical SMILES for benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine is C.C.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.Cc1ccc(B(O)O)cc1[N+](=O)[O-].Cc1ccc(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)cc1N.Cc1ccc(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)cc1[N+](=O)[O-].II.

What is the InChIKey of benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine?

The InChIKey is MOFZPENJWNGKBR-JPMWSIJJSA-N. The full InChI is InChI=1S/C45H58N4O4.C45H60N4O2.C38H52BrN3O2.C7H8BNO4.2CH4.I2/c1-27-14-15-29(22-33(27)49(51)52)30-23-35-42(6)24-31-37(47-48-38(31)46)41(4,5)34(42)16-17-43(35,7)44(8)19-21-45(20-18-40(2,3)25-32(45)36(30)44)39(50)53-26-28-12-10-9-11-13-28;1-27-14-15-29(22-33(27)46)30-23-35-42(6)24-31-37(48-49-38(31)47)41(4,5)34(42)16-17-43(35,7)44(8)19-21-45(20-18-40(2,3)25-32(45)36(30)44)39(50)51-26-28-12-10-9-11-13-28;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;1-5-2-3-6(8(10)11)4-7(5)9(12)13;;;1-2/h9-15,22,32,34-35H,16-21,23-26H2,1-8H3,(H3,46,47,48);9-15,22,32,34-35H,16-21,23-26,46H2,1-8H3,(H3,47,48,49);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);2-4,10-11H,1H3;2*1H4;/t2*32?,34?,35?,42-,43+,44+,45-;25?,27?,28?,35-,36+,37+,38-;;;;/m000..../s1.

What are the key properties of benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine?

benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine has a molecular weight of 2537.59 g/mol, XLogP of 32.16, 14 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,2S,5S,15R)-18-amino-12-(3-amino-4-methylphenyl)-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-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-(4-methyl-3-nitrophenyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate;methane;(4-methyl-3-nitrophenyl)boronic acid;molecular iodine is sourced from PubChem (CID 159623925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).