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

C26H31ClN2O7 — CID 10940277

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-cyclohexylacetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H31ClN2O7/c1-15-11-22-21(36-22)10-6-5-9-17(29-34-14-23(32)28-16-7-3-2-4-8-16)12-18-24(26(33)35-15)19(30)13-20(31)25(18)27/h5-6,9-10,13,15-16,21-22,30-31H,2-4,7-8,11-12,14H2,1H3,(H,28,32)/b9-5+,10-6+,29-17+/t15-,21-,22-/m1/s1
InChIKeyQUQQNKQLYWEDEP-OLNNBCLUSA-N
MW518.99 g/mol
LogP3.94
Rot. Bonds4

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-cyclohexylacetamide

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 (PubChem CID 10940277) has the molecular formula C26H31ClN2O7 and a molecular weight of 518.99 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-cyclohexylacetamide.

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-cyclohexylacetamide
PubChem CID10940277
Molecular FormulaC26H31ClN2O7
Molecular Weight518.99 g/mol
Exact Mass518.18
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-cyclohexylacetamide
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NC2CCCCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C26H31ClN2O7/c1-15-11-22-21(36-22)10-6-5-9-17(29-34-14-23(32)28-16-7-3-2-4-8-16)12-18-24(26(33)35-15)19(30)13-20(31)25(18)27/h5-6,9-10,13,15-16,21-22,30-31H,2-4,7-8,11-12,14H2,1H3,(H,28,32)/b9-5+,10-6+,29-17+/t15-,21-,22-/m1/s1
InChIKeyQUQQNKQLYWEDEP-OLNNBCLUSA-N
XLogP3.94
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-cyclohexylacetamide 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-(cyclohexylmethyl)acetamide
CID 10951580
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
(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-cyclohexylacetamide?
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-cyclohexylacetamide (CID 10940277) 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-cyclohexylacetamide.
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-cyclohexylacetamide?
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-cyclohexylacetamide is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)NC2CCCCC2)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-cyclohexylacetamide?
The InChIKey is QUQQNKQLYWEDEP-OLNNBCLUSA-N. The full InChI is InChI=1S/C26H31ClN2O7/c1-15-11-22-21(36-22)10-6-5-9-17(29-34-14-23(32)28-16-7-3-2-4-8-16)12-18-24(26(33)35-15)19(30)13-20(31)25(18)27/h5-6,9-10,13,15-16,21-22,30-31H,2-4,7-8,11-12,14H2,1H3,(H,28,32)/b9-5+,10-6+,29-17+/t15-,21-,22-/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-cyclohexylacetamide?
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 has a molecular weight of 518.99 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-cyclohexylacetamide is sourced from PubChem (CID 10940277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).