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-(2-hydroxyethyl)acetamide

C22H25ClN2O8 — CID 10961856

IUPAC2-[(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-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C22H25ClN2O8/c1-12-8-18-17(33-18)5-3-2-4-13(25-31-11-19(29)24-6-7-26)9-14-20(22(30)32-12)15(27)10-16(28)21(14)23/h2-5,10,12,17-18,26-28H,6-9,11H2,1H3,(H,24,29)/b4-2+,5-3+,25-13+/t12-,17-,18-/m1/s1
InChIKeyMUMSVJJOELUQAZ-WPIUVUCVSA-N
MW480.90 g/mol
LogP1.60
Rot. Bonds5

About 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-(2-hydroxyethyl)acetamide

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-(2-hydroxyethyl)acetamide (PubChem CID 10961856) has the molecular formula C22H25ClN2O8 and a molecular weight of 480.90 g/mol. Its IUPAC name is 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-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[(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-(2-hydroxyethyl)acetamide
PubChem CID10961856
Molecular FormulaC22H25ClN2O8
Molecular Weight480.90 g/mol
Exact Mass480.13
IUPAC Name2-[(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-(2-hydroxyethyl)acetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C22H25ClN2O8/c1-12-8-18-17(33-18)5-3-2-4-13(25-31-11-19(29)24-6-7-26)9-14-20(22(30)32-12)15(27)10-16(28)21(14)23/h2-5,10,12,17-18,26-28H,6-9,11H2,1H3,(H,24,29)/b4-2+,5-3+,25-13+/t12-,17-,18-/m1/s1
InChIKeyMUMSVJJOELUQAZ-WPIUVUCVSA-N
XLogP1.60
TPSA150.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 51.60
H-Bond Donors ≤ 54
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 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-(2-hydroxyethyl)acetamide with MolForge

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Related Compounds

pochoxime A
CID 24898672
(4R,6R,8R,9Z,11E,13Z)-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 44319143
(4R,6R,8R,9Z,11E,13Z)-13-[2-(azepan-1-yl)-2-oxoethoxy]imino-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 10896608
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
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-cyclohexylacetamide
CID 10940277
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-(cyclohexylmethyl)acetamide
CID 10951580
(4R,6R,8R,9Z,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 10984160
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
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-[2-(diethylamino)ethyl]acetamide
CID 11082060
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-[4-(diethylamino)phenyl]acetamide
CID 11082461
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-(2-ethoxyethyl)acetamide
CID 11113923
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-phenylacetamide
CID 11135037

Frequently Asked Questions

What is the IUPAC name of 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-(2-hydroxyethyl)acetamide?
The IUPAC name of 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-(2-hydroxyethyl)acetamide (CID 10961856) is 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-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 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-(2-hydroxyethyl)acetamide?
The canonical SMILES for 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-(2-hydroxyethyl)acetamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NCCO)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of 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-(2-hydroxyethyl)acetamide?
The InChIKey is MUMSVJJOELUQAZ-WPIUVUCVSA-N. The full InChI is InChI=1S/C22H25ClN2O8/c1-12-8-18-17(33-18)5-3-2-4-13(25-31-11-19(29)24-6-7-26)9-14-20(22(30)32-12)15(27)10-16(28)21(14)23/h2-5,10,12,17-18,26-28H,6-9,11H2,1H3,(H,24,29)/b4-2+,5-3+,25-13+/t12-,17-,18-/m1/s1.
What are the key properties of 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-(2-hydroxyethyl)acetamide?
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-(2-hydroxyethyl)acetamide has a molecular weight of 480.90 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 10961856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).