(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C26H33ClN2O6 — CID 87680302

IUPAC(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C/C=C/C(O)C/C=C/C(=N\OCC(=O)N1CCCCC1)C2
InChIInChI=1S/C26H33ClN2O6/c1-17-14-22(31)25(27)21-15-19(28-34-16-23(32)29-12-4-3-5-13-29)9-7-11-20(30)10-6-8-18(2)35-26(33)24(17)21/h6-7,9-10,14,18,20,30-31H,3-5,8,11-13,15-16H2,1-2H3/b9-7+,10-6+,28-19+/t18-,20?/m1/s1
InChIKeyQLDQJOUQFRUWJT-PYNZWAKVSA-N
MW505.01 g/mol
LogP4.09
Rot. Bonds3

About (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 87680302) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
PubChem CID87680302
Molecular FormulaC26H33ClN2O6
Molecular Weight505.01 g/mol
Exact Mass504.20
IUPAC Name(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
SMILESCc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C/C=C/C(O)C/C=C/C(=N\OCC(=O)N1CCCCC1)C2
InChIInChI=1S/C26H33ClN2O6/c1-17-14-22(31)25(27)21-15-19(28-34-16-23(32)29-12-4-3-5-13-29)9-7-11-20(30)10-6-8-18(2)35-26(33)24(17)21/h6-7,9-10,14,18,20,30-31H,3-5,8,11-13,15-16H2,1-2H3/b9-7+,10-6+,28-19+/t18-,20?/m1/s1
InChIKeyQLDQJOUQFRUWJT-PYNZWAKVSA-N
XLogP4.09
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.01
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The IUPAC name of (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 87680302) is (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.
What is the SMILES notation for (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The canonical SMILES for (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is Cc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C/C=C/C(O)C/C=C/C(=N\OCC(=O)N1CCCCC1)C2.
What is the InChIKey of (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
The InChIKey is QLDQJOUQFRUWJT-PYNZWAKVSA-N. The full InChI is InChI=1S/C26H33ClN2O6/c1-17-14-22(31)25(27)21-15-19(28-34-16-23(32)29-12-4-3-5-13-29)9-7-11-20(30)10-6-8-18(2)35-26(33)24(17)21/h6-7,9-10,14,18,20,30-31H,3-5,8,11-13,15-16H2,1-2H3/b9-7+,10-6+,28-19+/t18-,20?/m1/s1.
What are the key properties of (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?
(4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 505.01 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,10E,12Z)-15-chloro-8,16-dihydroxy-4,18-dimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 87680302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).