4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione

C37H45NO14 — CID 11377611

IUPAC4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione
SMILESO=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2
InChIInChI=1S/C37H45NO14/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32/h1-3,20-25H,4-19,26-27H2
InChIKeyPFXPBEVXHNYGDK-UHFFFAOYSA-N
MW727.76 g/mol
LogP3.44
Rot. Bonds

About 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione

4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione (PubChem CID 11377611) has the molecular formula C37H45NO14 and a molecular weight of 727.76 g/mol. Its IUPAC name is 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione.

Molecular Properties

Compound Name4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione
PubChem CID11377611
Molecular FormulaC37H45NO14
Molecular Weight727.76 g/mol
Exact Mass727.28
IUPAC Name4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione
SMILESO=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2
InChIInChI=1S/C37H45NO14/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32/h1-3,20-25H,4-19,26-27H2
InChIKeyPFXPBEVXHNYGDK-UHFFFAOYSA-N
XLogP3.44
TPSA157.79 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione?
The IUPAC name of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione (CID 11377611) is 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione.
What is the SMILES notation for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione?
The canonical SMILES for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione is O=C1OCc2cc3cc(c2)OCCOCCOCCOCCOc2cc(cc(c2)OCCOCCOCCOCCO3)COC(=O)c2cccc1n2.
What is the InChIKey of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione?
The InChIKey is PFXPBEVXHNYGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO14/c39-36-34-2-1-3-35(38-34)37(40)52-27-29-22-32-25-33(23-29)50-19-15-46-11-7-42-5-9-44-13-17-48-31-21-28(26-51-36)20-30(24-31)47-16-12-43-8-4-41-6-10-45-14-18-49-32/h1-3,20-25H,4-19,26-27H2.
What are the key properties of 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione?
4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione has a molecular weight of 727.76 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,13,16,22,25,28,31,34,38,46-dodecaoxa-48-azapentacyclo[17.17.11.13,35.117,21.140,44]pentaconta-1,3(49),17(50),18,20,35,40(48),41,43-nonaene-39,45-dione is sourced from PubChem (CID 11377611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).