2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol

C37H45FN4O5 — CID 144907970

IUPAC2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1cc2c(cc1F)OC(C)/C=C/COC1(C)CCN(CC1)c1c(CC(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C33H35FN4O4.C4H10O/c1-20-15-26-23-8-5-9-24(16-23)28-19-30-35-22(3)25(17-31(39)40)32(38(30)36-28)37-12-10-33(4,11-13-37)41-14-6-7-21(2)42-29(26)18-27(20)34;1-4(2,3)5/h5-9,15-16,18-19,21H,10-14,17H2,1-4H3,(H,39,40);5H,1-3H3/b7-6+;
InChIKeyYLCZRIJNGGGKEX-UHDJGPCESA-N
MW644.79 g/mol
LogP6.94
Rot. Bonds2

About 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol

2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144907970) has the molecular formula C37H45FN4O5 and a molecular weight of 644.79 g/mol. Its IUPAC name is 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

Compound Name2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol
PubChem CID144907970
Molecular FormulaC37H45FN4O5
Molecular Weight644.79 g/mol
Exact Mass644.34
IUPAC Name2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol
SMILESCC(C)(C)O.Cc1cc2c(cc1F)OC(C)/C=C/COC1(C)CCN(CC1)c1c(CC(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1
InChIInChI=1S/C33H35FN4O4.C4H10O/c1-20-15-26-23-8-5-9-24(16-23)28-19-30-35-22(3)25(17-31(39)40)32(38(30)36-28)37-12-10-33(4,11-13-37)41-14-6-7-21(2)42-29(26)18-27(20)34;1-4(2,3)5/h5-9,15-16,18-19,21H,10-14,17H2,1-4H3,(H,39,40);5H,1-3H3/b7-6+;
InChIKeyYLCZRIJNGGGKEX-UHDJGPCESA-N
XLogP6.94
TPSA109.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol (CID 144907970) is 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1cc2c(cc1F)OC(C)/C=C/COC1(C)CCN(CC1)c1c(CC(=O)O)c(C)nc3cc(nn13)-c1cccc-2c1.
What is the InChIKey of 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is YLCZRIJNGGGKEX-UHDJGPCESA-N. The full InChI is InChI=1S/C33H35FN4O4.C4H10O/c1-20-15-26-23-8-5-9-24(16-23)28-19-30-35-22(3)25(17-31(39)40)32(38(30)36-28)37-12-10-33(4,11-13-37)41-14-6-7-21(2)42-29(26)18-27(20)34;1-4(2,3)5/h5-9,15-16,18-19,21H,10-14,17H2,1-4H3,(H,39,40);5H,1-3H3/b7-6+;.
What are the key properties of 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol?
2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 644.79 g/mol, XLogP of 6.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(23E)-18-fluoro-4,17,22,27-tetramethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18,23-undecaen-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144907970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).