(2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C38H45FN4O5 — CID 118334767

IUPAC(2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC[C@H]1/C=C/COC2(C)CCN(CC2)c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn23)-c2cccc(c2)-c2c(ccc(C)c2F)O1
InChIInChI=1S/C38H45FN4O5/c1-8-27-13-10-20-46-38(7)16-18-42(19-17-38)35-31(34(36(44)45)48-37(4,5)6)24(3)40-30-22-28(41-43(30)35)25-11-9-12-26(21-25)32-29(47-27)15-14-23(2)33(32)39/h9-15,21-22,27,34H,8,16-20H2,1-7H3,(H,44,45)/b13-10+/t27-,34-/m0/s1
InChIKeyZFLZGXSZLNNQPA-NERACBAKSA-N
MW656.80 g/mol
LogP7.86
Rot. Bonds4

About (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118334767) has the molecular formula C38H45FN4O5 and a molecular weight of 656.80 g/mol. Its IUPAC name is (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118334767
Molecular FormulaC38H45FN4O5
Molecular Weight656.80 g/mol
Exact Mass656.34
IUPAC Name(2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC[C@H]1/C=C/COC2(C)CCN(CC2)c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn23)-c2cccc(c2)-c2c(ccc(C)c2F)O1
InChIInChI=1S/C38H45FN4O5/c1-8-27-13-10-20-46-38(7)16-18-42(19-17-38)35-31(34(36(44)45)48-37(4,5)6)24(3)40-30-22-28(41-43(30)35)25-11-9-12-26(21-25)32-29(47-27)15-14-23(2)33(32)39/h9-15,21-22,27,34H,8,16-20H2,1-7H3,(H,44,45)/b13-10+/t27-,34-/m0/s1
InChIKeyZFLZGXSZLNNQPA-NERACBAKSA-N
XLogP7.86
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.80
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118334767) is (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC[C@H]1/C=C/COC2(C)CCN(CC2)c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3cc(nn23)-c2cccc(c2)-c2c(ccc(C)c2F)O1.
What is the InChIKey of (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZFLZGXSZLNNQPA-NERACBAKSA-N. The full InChI is InChI=1S/C38H45FN4O5/c1-8-27-13-10-20-46-38(7)16-18-42(19-17-38)35-31(34(36(44)45)48-37(4,5)6)24(3)40-30-22-28(41-43(30)35)25-11-9-12-26(21-25)32-29(47-27)15-14-23(2)33(32)39/h9-15,21-22,27,34H,8,16-20H2,1-7H3,(H,44,45)/b13-10+/t27-,34-/m0/s1.
What are the key properties of (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 656.80 g/mol, XLogP of 7.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(22S,23E)-22-ethyl-16-fluoro-4,17,27-trimethyl-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(32),11,13,15(20),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118334767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).