(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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

C25H31NO6 — CID 173491309

IUPAC(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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
SMILESCCC=C/C=C\C(=O)N/C=C/CC1CC2CC(O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C25H31NO6/c1-2-3-4-5-11-23(29)26-12-7-9-19-16-21-15-18(27)14-20(31-21)13-17-8-6-10-22(28)24(17)25(30)32-19/h3-8,10-12,18-21,27-28H,2,9,13-16H2,1H3,(H,26,29)/b4-3?,11-5-,12-7+/t18?,19?,20-,21?/m0/s1
InChIKeyMVOORUCGKRDJFW-SRKGILJCSA-N
MW441.52 g/mol
LogP3.31
Rot. Bonds6

About (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 173491309) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 CID173491309
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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
SMILESCCC=C/C=C\C(=O)N/C=C/CC1CC2CC(O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C25H31NO6/c1-2-3-4-5-11-23(29)26-12-7-9-19-16-21-15-18(27)14-20(31-21)13-17-8-6-10-22(28)24(17)25(30)32-19/h3-8,10-12,18-21,27-28H,2,9,13-16H2,1H3,(H,26,29)/b4-3?,11-5-,12-7+/t18?,19?,20-,21?/m0/s1
InChIKeyMVOORUCGKRDJFW-SRKGILJCSA-N
XLogP3.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 173491309) is (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 CCC=C/C=C\C(=O)N/C=C/CC1CC2CC(O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 MVOORUCGKRDJFW-SRKGILJCSA-N. The full InChI is InChI=1S/C25H31NO6/c1-2-3-4-5-11-23(29)26-12-7-9-19-16-21-15-18(27)14-20(31-21)13-17-8-6-10-22(28)24(17)25(30)32-19/h3-8,10-12,18-21,27-28H,2,9,13-16H2,1H3,(H,26,29)/b4-3?,11-5-,12-7+/t18?,19?,20-,21?/m0/s1.
What are the key properties of (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 441.52 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-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 173491309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).