(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

C24H30Cl2O6 — CID 22810539

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(=O)O)[C@@]3(C)C[C@](O)(Cl)[C@]2(Cl)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C24H30Cl2O6/c1-12-8-16-15-10-17-23(18(28)29,32-19(2,3)31-17)21(15,5)11-22(25,30)24(16,26)20(4)7-6-13(27)9-14(12)20/h6-7,9,12,15-17,30H,8,10-11H2,1-5H3,(H,28,29)/t12-,15-,16-,17+,20-,21-,22+,23-,24+/m0/s1
InChIKeyXOBPTENBAFUJKW-AVCDNRNMSA-N
MW485.40 g/mol
LogP4.02
Rot. Bonds1

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 22810539) has the molecular formula C24H30Cl2O6 and a molecular weight of 485.40 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
PubChem CID22810539
Molecular FormulaC24H30Cl2O6
Molecular Weight485.40 g/mol
Exact Mass484.14
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
SMILESC[C@H]1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(=O)O)[C@@]3(C)C[C@](O)(Cl)[C@]2(Cl)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C24H30Cl2O6/c1-12-8-16-15-10-17-23(18(28)29,32-19(2,3)31-17)21(15,5)11-22(25,30)24(16,26)20(4)7-6-13(27)9-14(12)20/h6-7,9,12,15-17,30H,8,10-11H2,1-5H3,(H,28,29)/t12-,15-,16-,17+,20-,21-,22+,23-,24+/m0/s1
InChIKeyXOBPTENBAFUJKW-AVCDNRNMSA-N
XLogP4.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 70569109
(1S,3S,5S,6S,10R,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]henicosa-16,19-diene-6-carboxylic acid
CID 169440519
(1S,2S,4R,8S,9S,11S,12R,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-diene-8-carboxylic acid
CID 143856978
(4R,8S,11S,12R,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-diene-8-carboxylic acid
CID 58653066
(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)-11,12,19-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,2R,4R,8S,9S,11S,12R,13S,19R)-12-fluoro-11,19-dihydroxy-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-oxoacetic acid
CID 126968809
(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,9R,11R,12R,13S,19S)-12,19-difluoro-11-hydroxy-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 129453210
(1S,2S,4S,8S,9S,11S,13S,19S)-12,19-difluoro-11-hydroxy-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 6602170
(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143857012
ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 143857011

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 22810539) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is C[C@H]1C[C@H]2[C@@H]3C[C@H]4OC(C)(C)O[C@@]4(C(=O)O)[C@@]3(C)C[C@](O)(Cl)[C@]2(Cl)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
The InChIKey is XOBPTENBAFUJKW-AVCDNRNMSA-N. The full InChI is InChI=1S/C24H30Cl2O6/c1-12-8-16-15-10-17-23(18(28)29,32-19(2,3)31-17)21(15,5)11-22(25,30)24(16,26)20(4)7-6-13(27)9-14(12)20/h6-7,9,12,15-17,30H,8,10-11H2,1-5H3,(H,28,29)/t12-,15-,16-,17+,20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 485.40 g/mol, XLogP of 4.02, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-11-hydroxy-6,6,9,13,19-pentamethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 22810539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).