methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate

C21H22ClNO8 — CID 152888326

IUPACmethyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate
SMILESCOC(=O)CON=C1/C=C/C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C21H22ClNO8/c1-11-7-17-16(31-17)6-4-3-5-12(23-29-10-18(26)28-2)8-13-19(21(27)30-11)14(24)9-15(25)20(13)22/h3-6,9,11,16-17,24-25H,7-8,10H2,1-2H3/b5-3+,6-4+,23-12?/t11-,16-,17-/m1/s1
InChIKeyUCYDGVUGALYMDR-RNTMKQPQSA-N
MW451.86 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate

methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate (PubChem CID 152888326) has the molecular formula C21H22ClNO8 and a molecular weight of 451.86 g/mol. Its IUPAC name is methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate
PubChem CID152888326
Molecular FormulaC21H22ClNO8
Molecular Weight451.86 g/mol
Exact Mass451.10
IUPAC Namemethyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate
SMILESCOC(=O)CON=C1/C=C/C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C21H22ClNO8/c1-11-7-17-16(31-17)6-4-3-5-12(23-29-10-18(26)28-2)8-13-19(21(27)30-11)14(24)9-15(25)20(13)22/h3-6,9,11,16-17,24-25H,7-8,10H2,1-2H3/b5-3+,6-4+,23-12?/t11-,16-,17-/m1/s1
InChIKeyUCYDGVUGALYMDR-RNTMKQPQSA-N
XLogP2.67
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.86
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate?
The IUPAC name of methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate (CID 152888326) is methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate.
What is the SMILES notation for methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate?
The canonical SMILES for methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate is COC(=O)CON=C1/C=C/C=C/[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1.
What is the InChIKey of methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate?
The InChIKey is UCYDGVUGALYMDR-RNTMKQPQSA-N. The full InChI is InChI=1S/C21H22ClNO8/c1-11-7-17-16(31-17)6-4-3-5-12(23-29-10-18(26)28-2)8-13-19(21(27)30-11)14(24)9-15(25)20(13)22/h3-6,9,11,16-17,24-25H,7-8,10H2,1-2H3/b5-3+,6-4+,23-12?/t11-,16-,17-/m1/s1.
What are the key properties of methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate?
methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate has a molecular weight of 451.86 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-2-oxo-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-13-ylidene]amino]oxyacetate is sourced from PubChem (CID 152888326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).