(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

C32H37N5O5 — CID 46210581

IUPAC(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILESC=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cn(C(C)(C)CC(=O)C=C(C)C)cn4)C(=O)N[C@]31N(OC)c1ccccc12
InChIInChI=1S/C32H37N5O5/c1-9-29(4,5)31-17-26(39)28(41)36-25(15-21-18-35(19-33-21)30(6,7)16-22(38)14-20(2)3)27(40)34-32(31,36)37(42-8)24-13-11-10-12-23(24)31/h9-15,17-19,39H,1,16H2,2-8H3,(H,34,40)/b25-15+/t31-,32-/m0/s1
InChIKeyOSMNYWMZYNIGNR-ROMHKSJMSA-N
MW571.68 g/mol
LogP4.48
Rot. Bonds8

About (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione (PubChem CID 46210581) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione.

Molecular Properties

Compound Name(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
PubChem CID46210581
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Name(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILESC=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cn(C(C)(C)CC(=O)C=C(C)C)cn4)C(=O)N[C@]31N(OC)c1ccccc12
InChIInChI=1S/C32H37N5O5/c1-9-29(4,5)31-17-26(39)28(41)36-25(15-21-18-35(19-33-21)30(6,7)16-22(38)14-20(2)3)27(40)34-32(31,36)37(42-8)24-13-11-10-12-23(24)31/h9-15,17-19,39H,1,16H2,2-8H3,(H,34,40)/b25-15+/t31-,32-/m0/s1
InChIKeyOSMNYWMZYNIGNR-ROMHKSJMSA-N
XLogP4.48
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione?
The IUPAC name of (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione (CID 46210581) is (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione.
What is the SMILES notation for (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione?
The canonical SMILES for (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione is C=CC(C)(C)[C@@]12C=C(O)C(=O)N3/C(=C/c4cn(C(C)(C)CC(=O)C=C(C)C)cn4)C(=O)N[C@]31N(OC)c1ccccc12.
What is the InChIKey of (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione?
The InChIKey is OSMNYWMZYNIGNR-ROMHKSJMSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-9-29(4,5)31-17-26(39)28(41)36-25(15-21-18-35(19-33-21)30(6,7)16-22(38)14-20(2)3)27(40)34-32(31,36)37(42-8)24-13-11-10-12-23(24)31/h9-15,17-19,39H,1,16H2,2-8H3,(H,34,40)/b25-15+/t31-,32-/m0/s1.
What are the key properties of (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione?
(1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione has a molecular weight of 571.68 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,14E)-14-[[1-(2,6-dimethyl-4-oxohept-5-en-2-yl)imidazol-4-yl]methylidene]-11-hydroxy-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione is sourced from PubChem (CID 46210581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).