(E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile

C32H40N2O7 — CID 71594036

IUPAC(E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile
SMILESC=C1C[C@@H]2C[C@@H]3CCO[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/C#N)[C@H](C)[C@@H](OC(=O)/C=C/C[C@@H](C1)O2)[C@H]3C
InChIInChI=1S/C32H40N2O7/c1-19-15-23-7-5-10-29(35)41-31-21(3)27(40-30(22(31)4)20(2)11-13-33)8-6-9-28-34-26(18-37-28)32-36-14-12-24(39-32)17-25(16-19)38-23/h5-6,9-11,18,21-25,27,30-32H,1,7-8,12,14-17H2,2-4H3/b9-6+,10-5+,20-11+/t21-,22-,23-,24-,25+,27+,30-,31-,32-/m0/s1
InChIKeyUQZRODFNAOBGCU-VUOAVQBMSA-N
MW564.68 g/mol
LogP5.76
Rot. Bonds1

About (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile

(E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile (PubChem CID 71594036) has the molecular formula C32H40N2O7 and a molecular weight of 564.68 g/mol. Its IUPAC name is (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile
PubChem CID71594036
Molecular FormulaC32H40N2O7
Molecular Weight564.68 g/mol
Exact Mass564.28
IUPAC Name(E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile
SMILESC=C1C[C@@H]2C[C@@H]3CCO[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/C#N)[C@H](C)[C@@H](OC(=O)/C=C/C[C@@H](C1)O2)[C@H]3C
InChIInChI=1S/C32H40N2O7/c1-19-15-23-7-5-10-29(35)41-31-21(3)27(40-30(22(31)4)20(2)11-13-33)8-6-9-28-34-26(18-37-28)32-36-14-12-24(39-32)17-25(16-19)38-23/h5-6,9-11,18,21-25,27,30-32H,1,7-8,12,14-17H2,2-4H3/b9-6+,10-5+,20-11+/t21-,22-,23-,24-,25+,27+,30-,31-,32-/m0/s1
InChIKeyUQZRODFNAOBGCU-VUOAVQBMSA-N
XLogP5.76
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile?
The IUPAC name of (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile (CID 71594036) is (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile.
What is the SMILES notation for (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile?
The canonical SMILES for (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile is C=C1C[C@@H]2C[C@@H]3CCO[C@@H](O3)c3coc(n3)/C=C/C[C@H]3O[C@@H](/C(C)=C/C#N)[C@H](C)[C@@H](OC(=O)/C=C/C[C@@H](C1)O2)[C@H]3C.
What is the InChIKey of (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile?
The InChIKey is UQZRODFNAOBGCU-VUOAVQBMSA-N. The full InChI is InChI=1S/C32H40N2O7/c1-19-15-23-7-5-10-29(35)41-31-21(3)27(40-30(22(31)4)20(2)11-13-33)8-6-9-28-34-26(18-37-28)32-36-14-12-24(39-32)17-25(16-19)38-23/h5-6,9-11,18,21-25,27,30-32H,1,7-8,12,14-17H2,2-4H3/b9-6+,10-5+,20-11+/t21-,22-,23-,24-,25+,27+,30-,31-,32-/m0/s1.
What are the key properties of (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile?
(E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile has a molecular weight of 564.68 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,6E,9R,11R,12R,13S,16E,19S,23R,25S,31S)-12,31-dimethyl-21-methylidene-15-oxo-4,10,14,28,29,30-hexaoxa-32-azapentacyclo[23.3.1.12,5.19,13.119,23]dotriaconta-2,5(32),6,16-tetraen-11-yl]but-2-enenitrile is sourced from PubChem (CID 71594036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).