(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C25H31ClF2O6 — CID 22816426

IUPAC(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCOCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C25H31ClF2O6/c1-21(2)33-18-9-12-13-8-14(27)19-20(26)15(29)6-7-22(19,3)24(13,28)16(30)10-23(12,4)25(18,34-21)17(31)11-32-5/h6-7,12-14,16,18,30H,8-11H2,1-5H3/t12-,13-,14-,16-,18+,22-,23-,24-,25+/m0/s1
InChIKeyQQVNWJCROKSZJA-PHVAGUFESA-N
MW500.97 g/mol
LogP3.59
Rot. Bonds3

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 22816426) has the molecular formula C25H31ClF2O6 and a molecular weight of 500.97 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID22816426
Molecular FormulaC25H31ClF2O6
Molecular Weight500.97 g/mol
Exact Mass500.18
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCOCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C25H31ClF2O6/c1-21(2)33-18-9-12-13-8-14(27)19-20(26)15(29)6-7-22(19,3)24(13,28)16(30)10-23(12,4)25(18,34-21)17(31)11-32-5/h6-7,12-14,16,18,30H,8-11H2,1-5H3/t12-,13-,14-,16-,18+,22-,23-,24-,25+/m0/s1
InChIKeyQQVNWJCROKSZJA-PHVAGUFESA-N
XLogP3.59
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.97
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-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 23235842
O-phenyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-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-carbothioate
CID 88803900
O-ethyl (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,17,19-trifluoro-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-carbothioate
CID 88764706
(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
(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,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,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
[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
[2-[(1S,2S,4R,8S,9R,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] 3,3-dimethylbutanoate
CID 53315044
[(6S,8S,9R,10S,11S,13S,14S,16R)-4-chloro-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-yl]methyl acetate
CID 22810560

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 22816426) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is COCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=C(Cl)C(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is QQVNWJCROKSZJA-PHVAGUFESA-N. The full InChI is InChI=1S/C25H31ClF2O6/c1-21(2)33-18-9-12-13-8-14(27)19-20(26)15(29)6-7-22(19,3)24(13,28)16(30)10-23(12,4)25(18,34-21)17(31)11-32-5/h6-7,12-14,16,18,30H,8-11H2,1-5H3/t12-,13-,14-,16-,18+,22-,23-,24-,25+/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 500.97 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-17-chloro-12,19-difluoro-11-hydroxy-8-(2-methoxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 22816426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).