(1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine

C124H167BBrF2I2N13O8 — CID 158538978

About (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine

(1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine (PubChem CID 158538978) has the molecular formula C124H167BBrF2I2N13O8 and a molecular weight of 2350.30 g/mol. Its IUPAC name is (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine.

Molecular Properties

• Compound Name: (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine
• PubChem CID: 158538978
• Molecular Formula: C124H167BBrF2I2N13O8
• Molecular Weight: 2350.30 g/mol
• Exact Mass: 2348.04
• IUPAC Name: (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine
• SMILES: 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)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccnc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CN(C)c1cc(C2=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]3(C)CC[C@H]4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)ccn1.II.OB(O)c1ccnc(F)c1
• InChI: InChI=1S/C43H55FN4O2.C38H52BrN3O2.C38H55N5O2.C5H5BFNO2.I2/c1-38(2)16-18-43(37(49)50-25-26-11-9-8-10-12-26)19-17-42(7)34(30(43)24-38)28(27-14-20-46-33(44)21-27)22-32-40(5)23-29-35(47-48-36(29)45)39(3,4)31(40)13-15-41(32,42)6;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;1-33(2)13-15-38(32(44)45)16-14-37(7)29(25(38)21-33)23(22-11-17-40-28(18-22)43(8)9)19-27-35(5)20-24-30(41-42-31(24)39)34(3,4)26(35)10-12-36(27,37)6;7-5-3-4(6(9)10)1-2-8-5;1-2/h8-12,14,20-21,30-32H,13,15-19,22-25H2,1-7H3,(H3,45,47,48);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);11,17-18,25-27H,10,12-16,19-21H2,1-9H3,(H,44,45)(H3,39,41,42);1-3,9-10H;/t30-,31-,32?,40-,41+,42+,43-;25-,27-,28?,35-,36+,37+,38-;25-,26-,27?,35-,36+,37+,38-;;/m000../s1
• InChIKey: HOHDDMIJQCESDF-JOUZHIQBSA-N
• XLogP: 27.44
• TPSA: 336.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2350.30
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine?

The IUPAC name of (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine (CID 158538978) is (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine.

What is the SMILES notation for (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine?

The canonical SMILES for (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine is 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)[C@@H]5CC[C@]43C)[C@@H]2C1.CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4ccnc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.CN(C)c1cc(C2=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@@]3(C)[C@]3(C)CC[C@H]4C(C)(C)c5[nH]nc(N)c5C[C@]4(C)C3C2)ccn1.II.OB(O)c1ccnc(F)c1.

What is the InChIKey of (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine?

The InChIKey is HOHDDMIJQCESDF-JOUZHIQBSA-N. The full InChI is InChI=1S/C43H55FN4O2.C38H52BrN3O2.C38H55N5O2.C5H5BFNO2.I2/c1-38(2)16-18-43(37(49)50-25-26-11-9-8-10-12-26)19-17-42(7)34(30(43)24-38)28(27-14-20-46-33(44)21-27)22-32-40(5)23-29-35(47-48-36(29)45)39(3,4)31(40)13-15-41(32,42)6;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;1-33(2)13-15-38(32(44)45)16-14-37(7)29(25(38)21-33)23(22-11-17-40-28(18-22)43(8)9)19-27-35(5)20-24-30(41-42-31(24)39)34(3,4)26(35)10-12-36(27,37)6;7-5-3-4(6(9)10)1-2-8-5;1-2/h8-12,14,20-21,30-32H,13,15-19,22-25H2,1-7H3,(H3,45,47,48);8-12,25,27-28H,13-22H2,1-7H3,(H3,40,41,42);11,17-18,25-27H,10,12-16,19-21H2,1-9H3,(H,44,45)(H3,39,41,42);1-3,9-10H;/t30-,31-,32?,40-,41+,42+,43-;25-,27-,28?,35-,36+,37+,38-;25-,26-,27?,35-,36+,37+,38-;;/m000../s1.

What are the key properties of (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine?

(1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine has a molecular weight of 2350.30 g/mol, XLogP of 27.44, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,10S,15R,23R)-18-amino-12-[2-(dimethylamino)-4-pyridinyl]-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,10R,15R,23R)-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,10S,15R,23R)-18-amino-12-(2-fluoro-4-pyridinyl)-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;(2-fluoro-4-pyridinyl)boronic acid;molecular iodine is sourced from PubChem (CID 158538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).