(8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one

C41H39BrN10O5 — CID 138459176

IUPAC(8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCC(c1cc3nc(c1)-c1nncn1C/C=C\CCCOc1ccc(Br)cc1C(=O)N3)CCCO2
InChIInChI=1S/C41H39BrN10O5/c1-55-29-12-14-35-31(23-29)41(54)47-36-10-6-9-32(45-36)38-49-44-25-52(38)17-15-26(8-7-19-57-35)27-20-33-39-50-43-24-51(39)16-4-2-3-5-18-56-34-13-11-28(42)22-30(34)40(53)48-37(21-27)46-33/h2,4,6,9-14,20-26H,3,5,7-8,15-19H2,1H3,(H,45,47,54)(H,46,48,53)/b4-2-
InChIKeyDJTFONJLZBEKBQ-RQOWECAXSA-N
MW831.73 g/mol
LogP7.34
Rot. Bonds2

About (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one

(8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one (PubChem CID 138459176) has the molecular formula C41H39BrN10O5 and a molecular weight of 831.73 g/mol. Its IUPAC name is (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one.

Molecular Properties

Compound Name(8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
PubChem CID138459176
Molecular FormulaC41H39BrN10O5
Molecular Weight831.73 g/mol
Exact Mass830.23
IUPAC Name(8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCC(c1cc3nc(c1)-c1nncn1C/C=C\CCCOc1ccc(Br)cc1C(=O)N3)CCCO2
InChIInChI=1S/C41H39BrN10O5/c1-55-29-12-14-35-31(23-29)41(54)47-36-10-6-9-32(45-36)38-49-44-25-52(38)17-15-26(8-7-19-57-35)27-20-33-39-50-43-24-51(39)16-4-2-3-5-18-56-34-13-11-28(42)22-30(34)40(53)48-37(21-27)46-33/h2,4,6,9-14,20-26H,3,5,7-8,15-19H2,1H3,(H,45,47,54)(H,46,48,53)/b4-2-
InChIKeyDJTFONJLZBEKBQ-RQOWECAXSA-N
XLogP7.34
TPSA173.09 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.73
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
The IUPAC name of (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one (CID 138459176) is (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one.
What is the SMILES notation for (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
The canonical SMILES for (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one is COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCC(c1cc3nc(c1)-c1nncn1C/C=C\CCCOc1ccc(Br)cc1C(=O)N3)CCCO2.
What is the InChIKey of (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
The InChIKey is DJTFONJLZBEKBQ-RQOWECAXSA-N. The full InChI is InChI=1S/C41H39BrN10O5/c1-55-29-12-14-35-31(23-29)41(54)47-36-10-6-9-32(45-36)38-49-44-25-52(38)17-15-26(8-7-19-57-35)27-20-33-39-50-43-24-51(39)16-4-2-3-5-18-56-34-13-11-28(42)22-30(34)40(53)48-37(21-27)46-33/h2,4,6,9-14,20-26H,3,5,7-8,15-19H2,1H3,(H,45,47,54)(H,46,48,53)/b4-2-.
What are the key properties of (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
(8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one has a molecular weight of 831.73 g/mol, XLogP of 7.34, 2 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-17-bromo-24-(17-methoxy-20-oxo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,14(19),15,17,22,24-octaen-9-yl)-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one is sourced from PubChem (CID 138459176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).