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

C19H20ClNO6 — CID 91423090

IUPAC(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESCON=C1C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C19H20ClNO6/c1-10-7-16-15(27-16)6-4-3-5-11(21-25-2)8-12-17(19(24)26-10)13(22)9-14(23)18(12)20/h3-6,9-10,15-16,22-23H,7-8H2,1-2H3/b5-3?,6-4-,21-11?/t10-,15-,16-/m1/s1
InChIKeyNAFCPJAGNZDFOZ-VMEUJIIXSA-N
MW393.82 g/mol
LogP3.12
Rot. Bonds1

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

(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 91423090) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.

Molecular Properties

Compound Name(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID91423090
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESCON=C1C=C/C=C\[C@H]2O[C@@H]2C[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2C1
InChIInChI=1S/C19H20ClNO6/c1-10-7-16-15(27-16)6-4-3-5-11(21-25-2)8-12-17(19(24)26-10)13(22)9-14(23)18(12)20/h3-6,9-10,15-16,22-23H,7-8H2,1-2H3/b5-3?,6-4-,21-11?/t10-,15-,16-/m1/s1
InChIKeyNAFCPJAGNZDFOZ-VMEUJIIXSA-N
XLogP3.12
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(9Z,11Z,13E)-16-chloro-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 172984098
16-chloro-13-(2,2-dihydroxyethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 72606687
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
(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 161456444
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 152743492
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
methyl 2-[[2-[(Z)-[(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]oxyacetyl]amino]acetate
CID 10907341
3-[2-[(Z)-[(9E,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]oxyethyl]-1-methylimidazolidine-2,4-dione
CID 23375974
1-[2-[(Z)-[(4R,6R,8R,9Z,11Z)-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]oxyethyl]pyrrolidin-2-one
CID 101157355
2-[(Z)-[(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]oxy-N-cyclopentylacetamide
CID 10994758
1-[2-[(E)-[(4R,6S,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]oxyethyl]pyrrolidin-2-one
CID 126704447

Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The IUPAC name of (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 91423090) is (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.
What is the SMILES notation for (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The canonical SMILES for (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is CON=C1C=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 (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is NAFCPJAGNZDFOZ-VMEUJIIXSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-10-7-16-15(27-16)6-4-3-5-11(21-25-2)8-12-17(19(24)26-10)13(22)9-14(23)18(12)20/h3-6,9-10,15-16,22-23H,7-8H2,1-2H3/b5-3?,6-4-,21-11?/t10-,15-,16-/m1/s1.
What are the key properties of (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one has a molecular weight of 393.82 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-13-methoxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is sourced from PubChem (CID 91423090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).