[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate

C24H29F2NO6 — CID 123526100

IUPAC[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12ONC[C@@H]1C[C@H]1[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C24H29F2NO6/c1-12(28)32-11-20(31)24-13(10-27-33-24)6-15-16-8-18(25)17-7-14(29)4-5-21(17,2)23(16,26)19(30)9-22(15,24)3/h4-5,13,15-16,19,27,30H,6-11H2,1-3H3/t13-,15-,16-,19-,21-,22-,23-,24-/m0/s1
InChIKeyUWJGWTGIDUMKBE-WEFRNBFVSA-N
MW465.49 g/mol
LogP2.29
Rot. Bonds3

About [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 123526100) has the molecular formula C24H29F2NO6 and a molecular weight of 465.49 g/mol. Its IUPAC name is [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate
PubChem CID123526100
Molecular FormulaC24H29F2NO6
Molecular Weight465.49 g/mol
Exact Mass465.20
IUPAC Name[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]12ONC[C@@H]1C[C@H]1[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIInChI=1S/C24H29F2NO6/c1-12(28)32-11-20(31)24-13(10-27-33-24)6-15-16-8-18(25)17-7-14(29)4-5-21(17,2)23(16,26)19(30)9-22(15,24)3/h4-5,13,15-16,19,27,30H,6-11H2,1-3H3/t13-,15-,16-,19-,21-,22-,23-,24-/m0/s1
InChIKeyUWJGWTGIDUMKBE-WEFRNBFVSA-N
XLogP2.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123512445
(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 54373649
(8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 90759752
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123267178
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91176728
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123618615
(9R,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91411584
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-[2-[2-[(4R,8S,11S,12R)-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-14,18-dien-8-yl]-2-oxoethoxy]-2-oxoethoxy]acetate
CID 91072954
[2-(12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-6,1'-cyclopentane]-8-yl)-2-oxoethyl] acetate
CID 91470632
S-(chloromethyl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-diene-8-carbothioate
CID 123720768
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91059080
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate (CID 123526100) is [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12ONC[C@@H]1C[C@H]1[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.
What is the InChIKey of [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate?
The InChIKey is UWJGWTGIDUMKBE-WEFRNBFVSA-N. The full InChI is InChI=1S/C24H29F2NO6/c1-12(28)32-11-20(31)24-13(10-27-33-24)6-15-16-8-18(25)17-7-14(29)4-5-21(17,2)23(16,26)19(30)9-22(15,24)3/h4-5,13,15-16,19,27,30H,6-11H2,1-3H3/t13-,15-,16-,19-,21-,22-,23-,24-/m0/s1.
What are the key properties of [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate?
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 465.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 123526100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).