[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C26H31Cl2FO6 — CID 22808998

IUPAC[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]12C
InChIInChI=1S/C26H31Cl2FO6/c1-13(30)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(29)17-8-14(31)6-7-23(17,4)25(16,28)19(27)11-24(15,26)5/h6-8,15-16,18-19,21H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
InChIKeyUTGWGRQXAMYWMN-IUGZLZTKSA-N
MW529.43 g/mol
LogP4.45
Rot. Bonds3

About [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 22808998) has the molecular formula C26H31Cl2FO6 and a molecular weight of 529.43 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
PubChem CID22808998
Molecular FormulaC26H31Cl2FO6
Molecular Weight529.43 g/mol
Exact Mass528.15
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]12C
InChIInChI=1S/C26H31Cl2FO6/c1-13(30)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(29)17-8-14(31)6-7-23(17,4)25(16,28)19(27)11-24(15,26)5/h6-8,15-16,18-19,21H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
InChIKeyUTGWGRQXAMYWMN-IUGZLZTKSA-N
XLogP4.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 10323902
(4R,8S,12R,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 19406
[2-[(1S,2S,4R,8S,9S,11S,12R,13S)-11,12-dichloro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 22809907
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9,11-dichloro-6-fluoro-17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 22808999
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,19-trichloro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816480
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 5-aminopentanoate
CID 172538152
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-19-fluoro-8-(2-fluoroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816452
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-17,19-difluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816446
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 22816419
[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 59986103
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 99565271
[2-[(1S,2S,4R,8S,9R,11S,12R,13R)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 124916985

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 22808998) is [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is UTGWGRQXAMYWMN-IUGZLZTKSA-N. The full InChI is InChI=1S/C26H31Cl2FO6/c1-13(30)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(29)17-8-14(31)6-7-23(17,4)25(16,28)19(27)11-24(15,26)5/h6-8,15-16,18-19,21H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?
[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 529.43 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22808998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).