(3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol

C34H40FN3O4 — CID 126591957

IUPAC(3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol
SMILESCCc1c(C)c(CO)c2nc3cn2c1N1CCC(C)(CC1)OCCOCCOc1cc(C)cc(F)c1-c1cccc-3c1
InChIInChI=1S/C34H40FN3O4/c1-5-26-23(3)27(21-39)32-36-29-20-38(32)33(26)37-11-9-34(4,10-12-37)42-16-14-40-13-15-41-30-18-22(2)17-28(35)31(30)25-8-6-7-24(29)19-25/h6-8,17-20,39H,5,9-16,21H2,1-4H3
InChIKeyIHUMAVVXFXTFKM-UHFFFAOYSA-N
MW573.71 g/mol
LogP6.26
Rot. Bonds2

About (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol

(3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol (PubChem CID 126591957) has the molecular formula C34H40FN3O4 and a molecular weight of 573.71 g/mol. Its IUPAC name is (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol.

Molecular Properties

Compound Name(3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol
PubChem CID126591957
Molecular FormulaC34H40FN3O4
Molecular Weight573.71 g/mol
Exact Mass573.30
IUPAC Name(3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol
SMILESCCc1c(C)c(CO)c2nc3cn2c1N1CCC(C)(CC1)OCCOCCOc1cc(C)cc(F)c1-c1cccc-3c1
InChIInChI=1S/C34H40FN3O4/c1-5-26-23(3)27(21-39)32-36-29-20-38(32)33(26)37-11-9-34(4,10-12-37)42-16-14-40-13-15-41-30-18-22(2)17-28(35)31(30)25-8-6-7-24(29)19-25/h6-8,17-20,39H,5,9-16,21H2,1-4H3
InChIKeyIHUMAVVXFXTFKM-UHFFFAOYSA-N
XLogP6.26
TPSA68.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol?
The IUPAC name of (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol (CID 126591957) is (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol.
What is the SMILES notation for (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol?
The canonical SMILES for (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol is CCc1c(C)c(CO)c2nc3cn2c1N1CCC(C)(CC1)OCCOCCOc1cc(C)cc(F)c1-c1cccc-3c1.
What is the InChIKey of (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol?
The InChIKey is IHUMAVVXFXTFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O4/c1-5-26-23(3)27(21-39)32-36-29-20-38(32)33(26)37-11-9-34(4,10-12-37)42-16-14-40-13-15-41-30-18-22(2)17-28(35)31(30)25-8-6-7-24(29)19-25/h6-8,17-20,39H,5,9-16,21H2,1-4H3.
What are the key properties of (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol?
(3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol has a molecular weight of 573.71 g/mol, XLogP of 6.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-16-fluoro-4,18,28-trimethyl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18-decaen-5-yl)methanol is sourced from PubChem (CID 126591957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).