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

C20H21ClFNO6 — CID 161456444

IUPAC(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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(=NOCCF)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H21ClFNO6/c1-11-8-17-16(29-17)5-3-2-4-12(23-27-7-6-22)9-13-18(20(26)28-11)14(24)10-15(25)19(13)21/h2-5,10-11,16-17,24-25H,6-9H2,1H3/b4-2+,5-3+,23-12?/t11-,16-,17-/m1/s1
InChIKeyWBFHMAFHYJSERV-TULZDJBQSA-N
MW425.84 g/mol
LogP3.46
Rot. Bonds3

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

(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 161456444) has the molecular formula C20H21ClFNO6 and a molecular weight of 425.84 g/mol. Its IUPAC name is (4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID161456444
Molecular FormulaC20H21ClFNO6
Molecular Weight425.84 g/mol
Exact Mass425.10
IUPAC Name(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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(=NOCCF)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIInChI=1S/C20H21ClFNO6/c1-11-8-17-16(29-17)5-3-2-4-12(23-27-7-6-22)9-13-18(20(26)28-11)14(24)10-15(25)19(13)21/h2-5,10-11,16-17,24-25H,6-9H2,1H3/b4-2+,5-3+,23-12?/t11-,16-,17-/m1/s1
InChIKeyWBFHMAFHYJSERV-TULZDJBQSA-N
XLogP3.46
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 161456444) is (4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-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(=NOCCF)Cc2c(Cl)c(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is WBFHMAFHYJSERV-TULZDJBQSA-N. The full InChI is InChI=1S/C20H21ClFNO6/c1-11-8-17-16(29-17)5-3-2-4-12(23-27-7-6-22)9-13-18(20(26)28-11)14(24)10-15(25)19(13)21/h2-5,10-11,16-17,24-25H,6-9H2,1H3/b4-2+,5-3+,23-12?/t11-,16-,17-/m1/s1.
What are the key properties of (4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
(4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one has a molecular weight of 425.84 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,9Z,11E)-16-chloro-13-(2-fluoroethoxyimino)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is sourced from PubChem (CID 161456444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).