(8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

C38H34N10O6 — CID 138459173

IUPAC(8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C(c1ccc3nc1NC(=O)c1cc(OC)ccc1OCCCCn1cnnc1-3)=C\CO2
InChIInChI=1S/C38H34N10O6/c1-51-24-9-13-32-27(18-24)37(49)43-33-7-5-6-29(41-33)36-46-40-22-48(36)20-23(14-17-54-32)26-10-11-30-35-45-39-21-47(35)15-3-4-16-53-31-12-8-25(52-2)19-28(31)38(50)44-34(26)42-30/h5-14,18-19,21-22H,3-4,15-17,20H2,1-2H3,(H,41,43,49)(H,42,44,50)/b23-14+
InChIKeyCACJELMMPLNHKA-OEAKJJBVSA-N
MW726.75 g/mol
LogP5.16
Rot. Bonds3

About (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

(8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (PubChem CID 138459173) has the molecular formula C38H34N10O6 and a molecular weight of 726.75 g/mol. Its IUPAC name is (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.

Molecular Properties

Compound Name(8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
PubChem CID138459173
Molecular FormulaC38H34N10O6
Molecular Weight726.75 g/mol
Exact Mass726.27
IUPAC Name(8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESCOc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C(c1ccc3nc1NC(=O)c1cc(OC)ccc1OCCCCn1cnnc1-3)=C\CO2
InChIInChI=1S/C38H34N10O6/c1-51-24-9-13-32-27(18-24)37(49)43-33-7-5-6-29(41-33)36-46-40-22-48(36)20-23(14-17-54-32)26-10-11-30-35-45-39-21-47(35)15-3-4-16-53-31-12-8-25(52-2)19-28(31)38(50)44-34(26)42-30/h5-14,18-19,21-22H,3-4,15-17,20H2,1-2H3,(H,41,43,49)(H,42,44,50)/b23-14+
InChIKeyCACJELMMPLNHKA-OEAKJJBVSA-N
XLogP5.16
TPSA182.32 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.75
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The IUPAC name of (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (CID 138459173) is (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.
What is the SMILES notation for (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The canonical SMILES for (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is COc1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1C/C(c1ccc3nc1NC(=O)c1cc(OC)ccc1OCCCCn1cnnc1-3)=C\CO2.
What is the InChIKey of (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The InChIKey is CACJELMMPLNHKA-OEAKJJBVSA-N. The full InChI is InChI=1S/C38H34N10O6/c1-51-24-9-13-32-27(18-24)37(49)43-33-7-5-6-29(41-33)36-46-40-22-48(36)20-23(14-17-54-32)26-10-11-30-35-45-39-21-47(35)15-3-4-16-53-31-12-8-25(52-2)19-28(31)38(50)44-34(26)42-30/h5-14,18-19,21-22H,3-4,15-17,20H2,1-2H3,(H,41,43,49)(H,42,44,50)/b23-14+.
What are the key properties of (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
(8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one has a molecular weight of 726.75 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-15-methoxy-8-(15-methoxy-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-21-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is sourced from PubChem (CID 138459173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).