[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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate

C31H37Cl2FO7S — CID 22792173

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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@@]23C)cc1
InChIInChI=1S/C31H37Cl2FO7S/c1-17-6-8-19(9-7-17)42(37,38)39-16-25(36)31-26(40-27(2,3)41-31)14-20-21-13-23(34)22-12-18(35)10-11-28(22,4)30(21,33)24(32)15-29(20,31)5/h6-9,12,20-21,23-24,26H,10-11,13-16H2,1-5H3/t20-,21-,23-,24-,26+,28-,29-,30-,31+/m0/s1
InChIKeyZPRUFPOQPSQFSU-KLRDWTQHSA-N
MW643.60 g/mol
LogP5.83
Rot. Bonds5

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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate

[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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 22792173) has the molecular formula C31H37Cl2FO7S and a molecular weight of 643.60 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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate.

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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID22792173
Molecular FormulaC31H37Cl2FO7S
Molecular Weight643.60 g/mol
Exact Mass642.16
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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@@]23C)cc1
InChIInChI=1S/C31H37Cl2FO7S/c1-17-6-8-19(9-7-17)42(37,38)39-16-25(36)31-26(40-27(2,3)41-31)14-20-21-13-23(34)22-12-18(35)10-11-28(22,4)30(21,33)24(32)15-29(20,31)5/h6-9,12,20-21,23-24,26H,10-11,13-16H2,1-5H3/t20-,21-,23-,24-,26+,28-,29-,30-,31+/m0/s1
InChIKeyZPRUFPOQPSQFSU-KLRDWTQHSA-N
XLogP5.83
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.60
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-8-(2-chloro-2-fluoroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800789
[2-[(1S,3S,5S,6S,12S,13S,15S,21S)-15-fluoro-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicos-16-en-6-yl]-2-oxoethyl] acetate
CID 22814871
[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
(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
(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
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2,2-dichloroacetyl)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800730
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-dichloro-8-(2,2-difluoroacetyl)-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800777
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 169436627
(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
(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

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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 22792173) 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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate.
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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)[C@@]23OC(C)(C)O[C@@H]2C[C@H]2[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@@]23C)cc1.
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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is ZPRUFPOQPSQFSU-KLRDWTQHSA-N. The full InChI is InChI=1S/C31H37Cl2FO7S/c1-17-6-8-19(9-7-17)42(37,38)39-16-25(36)31-26(40-27(2,3)41-31)14-20-21-13-23(34)22-12-18(35)10-11-28(22,4)30(21,33)24(32)15-29(20,31)5/h6-9,12,20-21,23-24,26H,10-11,13-16H2,1-5H3/t20-,21-,23-,24-,26+,28-,29-,30-,31+/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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
[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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 643.60 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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]icos-17-en-8-yl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22792173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).