(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C27H35ClN2O5 — CID 89167139

IUPAC(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCc1cc(O)c(Cl)c2c1C(=O)OCC/C=C/CC/C=C/C(=N\OCC(=O)N1C(C)CCCC1C)C2
InChIInChI=1S/C27H35ClN2O5/c1-18-15-23(31)26(28)22-16-21(13-8-6-4-5-7-9-14-34-27(33)25(18)22)29-35-17-24(32)30-19(2)11-10-12-20(30)3/h5,7-8,13,15,19-20,31H,4,6,9-12,14,16-17H2,1-3H3/b7-5+,13-8+,29-21+
InChIKeyKWEJJSYKXWMYTH-KEHNAZQISA-N
MW503.04 g/mol
LogP5.51
Rot. Bonds3

About (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 89167139) has the molecular formula C27H35ClN2O5 and a molecular weight of 503.04 g/mol. Its IUPAC name is (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID89167139
Molecular FormulaC27H35ClN2O5
Molecular Weight503.04 g/mol
Exact Mass502.22
IUPAC Name(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCc1cc(O)c(Cl)c2c1C(=O)OCC/C=C/CC/C=C/C(=N\OCC(=O)N1C(C)CCCC1C)C2
InChIInChI=1S/C27H35ClN2O5/c1-18-15-23(31)26(28)22-16-21(13-8-6-4-5-7-9-14-34-27(33)25(18)22)29-35-17-24(32)30-19(2)11-10-12-20(30)3/h5,7-8,13,15,19-20,31H,4,6,9-12,14,16-17H2,1-3H3/b7-5+,13-8+,29-21+
InChIKeyKWEJJSYKXWMYTH-KEHNAZQISA-N
XLogP5.51
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.04
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 89167139) is (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is Cc1cc(O)c(Cl)c2c1C(=O)OCC/C=C/CC/C=C/C(=N\OCC(=O)N1C(C)CCCC1C)C2.
What is the InChIKey of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is KWEJJSYKXWMYTH-KEHNAZQISA-N. The full InChI is InChI=1S/C27H35ClN2O5/c1-18-15-23(31)26(28)22-16-21(13-8-6-4-5-7-9-14-34-27(33)25(18)22)29-35-17-24(32)30-19(2)11-10-12-20(30)3/h5,7-8,13,15,19-20,31H,4,6,9-12,14,16-17H2,1-3H3/b7-5+,13-8+,29-21+.
What are the key properties of (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 503.04 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10E,12Z)-15-chloro-12-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-16-hydroxy-18-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 89167139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).