ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol

C42H57F2N3O6 — CID 145257961

About ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol

ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol (PubChem CID 145257961) has the molecular formula C42H57F2N3O6 and a molecular weight of 737.93 g/mol. Its IUPAC name is ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol
• PubChem CID: 145257961
• Molecular Formula: C42H57F2N3O6
• Molecular Weight: 737.93 g/mol
• Exact Mass: 737.42
• IUPAC Name: ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol
• SMILES: CC.CC(C)(C)O.COC(=O)Cc1c(C)c(C(C)C)c2nc3cn2c1N1CCC(C)(CC1)OCCOCCOc1cc(F)c(F)cc1-c1cccc-3c1
• InChI: InChI=1S/C36H41F2N3O5.C4H10O.C2H6/c1-22(2)33-23(3)26(19-32(42)43-5)35-40-11-9-36(4,10-12-40)46-16-14-44-13-15-45-31-20-29(38)28(37)18-27(31)24-7-6-8-25(17-24)30-21-41(35)34(33)39-30;1-4(2,3)5;1-2/h6-8,17-18,20-22H,9-16,19H2,1-5H3;5H,1-3H3;1-2H3
• InChIKey: NQQMFOAPYIIQEI-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 94.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.93
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol?

The IUPAC name of ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol (CID 145257961) is ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol.

What is the SMILES notation for ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol?

The canonical SMILES for ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol is CC.CC(C)(C)O.COC(=O)Cc1c(C)c(C(C)C)c2nc3cn2c1N1CCC(C)(CC1)OCCOCCOc1cc(F)c(F)cc1-c1cccc-3c1.

What is the InChIKey of ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol?

The InChIKey is NQQMFOAPYIIQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F2N3O5.C4H10O.C2H6/c1-22(2)33-23(3)26(19-32(42)43-5)35-40-11-9-36(4,10-12-40)46-16-14-44-13-15-45-31-20-29(38)28(37)18-27(31)24-7-6-8-25(17-24)30-21-41(35)34(33)39-30;1-4(2,3)5;1-2/h6-8,17-18,20-22H,9-16,19H2,1-5H3;5H,1-3H3;1-2H3.

What are the key properties of ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol?

ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol has a molecular weight of 737.93 g/mol, XLogP of 8.68, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-(17,18-difluoro-4,28-dimethyl-5-propan-2-yl-21,24,27-trioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10,12,14(33),15,17,19-decaen-3-yl)acetate;2-methylpropan-2-ol is sourced from PubChem (CID 145257961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).