(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

C24H27ClN2O8 — CID 12992017

IUPAC(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCOCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H27ClN2O8/c1-14-10-20-19(35-20)5-3-2-4-15(26-33-13-21(30)27-6-8-32-9-7-27)11-16-22(24(31)34-14)17(28)12-18(29)23(16)25/h2-5,12,14,19-20,28-29H,6-11,13H2,1H3/b4-2+,5-3+,26-15+/t14-,19-,20-/m1/s1
InChIKeyHJXCSSUBXYHPAQ-ZOHHXBMZSA-N
MW506.94 g/mol
LogP2.35
Rot. Bonds3

About (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 12992017) has the molecular formula C24H27ClN2O8 and a molecular weight of 506.94 g/mol. Its IUPAC name is (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.

Molecular Properties

Compound Name(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID12992017
Molecular FormulaC24H27ClN2O8
Molecular Weight506.94 g/mol
Exact Mass506.15
IUPAC Name(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCOCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C24H27ClN2O8/c1-14-10-20-19(35-20)5-3-2-4-15(26-33-13-21(30)27-6-8-32-9-7-27)11-16-22(24(31)34-14)17(28)12-18(29)23(16)25/h2-5,12,14,19-20,28-29H,6-11,13H2,1H3/b4-2+,5-3+,26-15+/t14-,19-,20-/m1/s1
InChIKeyHJXCSSUBXYHPAQ-ZOHHXBMZSA-N
XLogP2.35
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 52.35
H-Bond Donors ≤ 52
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 (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The IUPAC name of (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 12992017) is (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.
What is the SMILES notation for (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The canonical SMILES for (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=N\OCC(=O)N2CCOCC2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is HJXCSSUBXYHPAQ-ZOHHXBMZSA-N. The full InChI is InChI=1S/C24H27ClN2O8/c1-14-10-20-19(35-20)5-3-2-4-15(26-33-13-21(30)27-6-8-32-9-7-27)11-16-22(24(31)34-14)17(28)12-18(29)23(16)25/h2-5,12,14,19-20,28-29H,6-11,13H2,1H3/b4-2+,5-3+,26-15+/t14-,19-,20-/m1/s1.
What are the key properties of (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
(4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one has a molecular weight of 506.94 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9E,11E,13Z)-16-chloro-17,19-dihydroxy-4-methyl-13-(2-morpholin-4-yl-2-oxoethoxy)imino-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is sourced from PubChem (CID 12992017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).