(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide

C31H45NO6Si — CID 56958544

IUPAC(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C31H45NO6Si/c1-7-8-9-10-16-28(34)32-17-12-14-23-19-25-21-26(38-39(5,6)31(2,3)4)20-24(36-25)18-22-13-11-15-27(33)29(22)30(35)37-23/h8-13,15-17,23-26,33H,7,14,18-21H2,1-6H3,(H,32,34)/b9-8-,16-10-,17-12-/t23-,24-,25-,26-/m0/s1
InChIKeyRLHNYVIUGUNBSR-KEEDVZLPSA-N
MW555.79 g/mol
LogP6.34
Rot. Bonds8

About (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide

(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide (PubChem CID 56958544) has the molecular formula C31H45NO6Si and a molecular weight of 555.79 g/mol. Its IUPAC name is (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
PubChem CID56958544
Molecular FormulaC31H45NO6Si
Molecular Weight555.79 g/mol
Exact Mass555.30
IUPAC Name(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C31H45NO6Si/c1-7-8-9-10-16-28(34)32-17-12-14-23-19-25-21-26(38-39(5,6)31(2,3)4)20-24(36-25)18-22-13-11-15-27(33)29(22)30(35)37-23/h8-13,15-17,23-26,33H,7,14,18-21H2,1-6H3,(H,32,34)/b9-8-,16-10-,17-12-/t23-,24-,25-,26-/m0/s1
InChIKeyRLHNYVIUGUNBSR-KEEDVZLPSA-N
XLogP6.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.79
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide (CID 56958544) is (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide is CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide?
The InChIKey is RLHNYVIUGUNBSR-KEEDVZLPSA-N. The full InChI is InChI=1S/C31H45NO6Si/c1-7-8-9-10-16-28(34)32-17-12-14-23-19-25-21-26(38-39(5,6)31(2,3)4)20-24(36-25)18-22-13-11-15-27(33)29(22)30(35)37-23/h8-13,15-17,23-26,33H,7,14,18-21H2,1-6H3,(H,32,34)/b9-8-,16-10-,17-12-/t23-,24-,25-,26-/m0/s1.
What are the key properties of (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide?
(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide has a molecular weight of 555.79 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide is sourced from PubChem (CID 56958544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).