(1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

C44H55BrN6O9 — CID 54586059

IUPAC(1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILESCOc1ccc(C[C@H]2C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(Br)cc4OC)C[C@@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C44H55BrN6O9/c1-25-39(52)46(4)26(2)40(53)49(7)34(20-28-12-16-31(58-10)17-13-28)42(55)48(6)27(3)41(54)50(8)35-21-29-14-18-32(19-15-29)60-38-23-30(33(45)24-37(38)59-11)22-36(43(56)47(25)5)51(9)44(35)57/h12-19,23-27,34-36H,20-22H2,1-11H3/t25-,26+,27+,34+,35+,36+/m1/s1
InChIKeyCROIITMQXIYLEM-FYOTZPHISA-N
MW891.86 g/mol
LogP3.64
Rot. Bonds4

About (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

(1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 54586059) has the molecular formula C44H55BrN6O9 and a molecular weight of 891.86 g/mol. Its IUPAC name is (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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(1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
PubChem CID54586059
Molecular FormulaC44H55BrN6O9
Molecular Weight891.86 g/mol
Exact Mass890.32
IUPAC Name(1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
SMILESCOc1ccc(C[C@H]2C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(Br)cc4OC)C[C@@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1
InChIInChI=1S/C44H55BrN6O9/c1-25-39(52)46(4)26(2)40(53)49(7)34(20-28-12-16-31(58-10)17-13-28)42(55)48(6)27(3)41(54)50(8)35-21-29-14-18-32(19-15-29)60-38-23-30(33(45)24-37(38)59-11)22-36(43(56)47(25)5)51(9)44(35)57/h12-19,23-27,34-36H,20-22H2,1-11H3/t25-,26+,27+,34+,35+,36+/m1/s1
InChIKeyCROIITMQXIYLEM-FYOTZPHISA-N
XLogP3.64
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500891.86
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone (CID 54586059) is (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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)[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(c(Br)cc4OC)C[C@@H](C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N2C)N(C)C3=O)cc1.
What is the InChIKey of (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 CROIITMQXIYLEM-FYOTZPHISA-N. The full InChI is InChI=1S/C44H55BrN6O9/c1-25-39(52)46(4)26(2)40(53)49(7)34(20-28-12-16-31(58-10)17-13-28)42(55)48(6)27(3)41(54)50(8)35-21-29-14-18-32(19-15-29)60-38-23-30(33(45)24-37(38)59-11)22-36(43(56)47(25)5)51(9)44(35)57/h12-19,23-27,34-36H,20-22H2,1-11H3/t25-,26+,27+,34+,35+,36+/m1/s1.
What are the key properties of (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone?
(1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 891.86 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,10S,13S,16S)-26-bromo-24-methoxy-10-[(4-methoxyphenyl)methyl]-3,4,6,7,9,12,13,15,29-nonamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[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 54586059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).