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

C26H25ClN2O7 — CID 11135037

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-phenylacetamide
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/C26H25ClN2O7/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/h2-10,13,15,21-22,30-31H,11-12,14H2,1H3,(H,28,32)/b9-5+,10-6+,29-17+/t15-,21-,22-/m1/s1
InChIKeyYBZJJIHDZZMHNY-OLNNBCLUSA-N
MW512.95 g/mol
LogP4.13
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-phenylacetamide

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 (PubChem CID 11135037) has the molecular formula C26H25ClN2O7 and a molecular weight of 512.95 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-phenylacetamide.

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-phenylacetamide
PubChem CID11135037
Molecular FormulaC26H25ClN2O7
Molecular Weight512.95 g/mol
Exact Mass512.14
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-phenylacetamide
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/C26H25ClN2O7/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/h2-10,13,15,21-22,30-31H,11-12,14H2,1H3,(H,28,32)/b9-5+,10-6+,29-17+/t15-,21-,22-/m1/s1
InChIKeyYBZJJIHDZZMHNY-OLNNBCLUSA-N
XLogP4.13
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.13
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-phenylacetamide with MolForge

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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-phenylacetamide?
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-phenylacetamide (CID 11135037) 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-phenylacetamide.
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-phenylacetamide?
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-phenylacetamide 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-phenylacetamide?
The InChIKey is YBZJJIHDZZMHNY-OLNNBCLUSA-N. The full InChI is InChI=1S/C26H25ClN2O7/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/h2-10,13,15,21-22,30-31H,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-phenylacetamide?
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 has a molecular weight of 512.95 g/mol, XLogP of 4.13, 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-phenylacetamide is sourced from PubChem (CID 11135037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).