(1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

C82H97BrN10O18 — CID 158983601

About (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

(1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (PubChem CID 158983601) has the molecular formula C82H97BrN10O18 and a molecular weight of 1590.63 g/mol. Its IUPAC name is (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone.

Molecular Properties

• Compound Name: (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
• PubChem CID: 158983601
• Molecular Formula: C82H97BrN10O18
• Molecular Weight: 1590.63 g/mol
• Exact Mass: 1588.62
• IUPAC Name: (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
• SMILES: COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(Br)cc4OC)C[C@H](CC3=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1.COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@H](CC3=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1
• InChI: InChI=1S/C41H48BrN5O9.C41H49N5O9/c1-22-37(49)44-23(2)41(53)47(5)33(17-26-8-12-29(54-6)13-9-26)39(51)45-24(3)40(52)46(4)32-16-25-10-14-30(15-11-25)56-36-20-27(31(42)21-35(36)55-7)18-28(19-34(32)48)38(50)43-22;1-23-37(48)43-24(2)41(52)46(5)33(20-27-8-13-30(53-6)14-9-27)39(50)44-25(3)40(51)45(4)32-19-26-10-15-31(16-11-26)55-36-21-28(12-17-35(36)54-7)18-29(22-34(32)47)38(49)42-23/h8-15,20-24,28,32-33H,16-19H2,1-7H3,(H,43,50)(H,44,49)(H,45,51);8-17,21,23-25,29,32-33H,18-20,22H2,1-7H3,(H,42,49)(H,43,48)(H,44,50)/t22-,23+,24+,28-,32+,33+;23-,24+,25+,29-,32+,33+/m11/s1
• InChIKey: JPHIARJJOLXSSM-ACABWEAUSA-N
• XLogP: 5.95
• TPSA: 345.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.63
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

The IUPAC name of (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (CID 158983601) is (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone.

What is the SMILES notation for (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

The canonical SMILES for (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(Br)cc4OC)C[C@H](CC3=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1.COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4OC)C[C@H](CC3=O)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)cc1.

What is the InChIKey of (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

The InChIKey is JPHIARJJOLXSSM-ACABWEAUSA-N. The full InChI is InChI=1S/C41H48BrN5O9.C41H49N5O9/c1-22-37(49)44-23(2)41(53)47(5)33(17-26-8-12-29(54-6)13-9-26)39(51)45-24(3)40(52)46(4)32-16-25-10-14-30(15-11-25)56-36-20-27(31(42)21-35(36)55-7)18-28(19-34(32)48)38(50)43-22;1-23-37(48)43-24(2)41(52)46(5)33(20-27-8-13-30(53-6)14-9-27)39(50)44-25(3)40(51)45(4)32-19-26-10-15-31(16-11-26)55-36-21-28(12-17-35(36)54-7)18-29(22-34(32)47)38(49)42-23/h8-15,20-24,28,32-33H,16-19H2,1-7H3,(H,43,50)(H,44,49)(H,45,51);8-17,21,23-25,29,32-33H,18-20,22H2,1-7H3,(H,42,49)(H,43,48)(H,44,50)/t22-,23+,24+,28-,32+,33+;23-,24+,25+,29-,32+,33+/m11/s1.

What are the key properties of (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?

(1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone has a molecular weight of 1590.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone;(1R,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15-pentamethyl-22-oxa-3,6,9,12,15-pentazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone is sourced from PubChem (CID 158983601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).