[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium

C41H50FN2O8+ — CID 176584305

IUPAC[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)C[N+](C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C41H50FN2O8/c1-38-14-13-29(46)18-28(38)11-12-30-31-19-35-41(39(31,2)20-33(47)40(30,38)42,34(48)23-50-36(49)21-44(3,4)5)52-37(51-35)26-8-6-7-24(16-26)15-25-9-10-27(22-45)32(43)17-25/h6-10,13-14,16-18,30-31,33,35,37,45,47H,11-12,15,19-23,43H2,1-5H3/q+1/t30-,31-,33-,35+,37+,38-,39-,40-,41+/m0/s1
InChIKeyGRVXRDNROKFIOT-UICSNRAFSA-N
MW717.85 g/mol
LogP4.30
Rot. Bonds9

About [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium

[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium (PubChem CID 176584305) has the molecular formula C41H50FN2O8+ and a molecular weight of 717.85 g/mol. Its IUPAC name is [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
PubChem CID176584305
Molecular FormulaC41H50FN2O8+
Molecular Weight717.85 g/mol
Exact Mass717.35
IUPAC Name[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)C[N+](C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C41H50FN2O8/c1-38-14-13-29(46)18-28(38)11-12-30-31-19-35-41(39(31,2)20-33(47)40(30,38)42,34(48)23-50-36(49)21-44(3,4)5)52-37(51-35)26-8-6-7-24(16-26)15-25-9-10-27(22-45)32(43)17-25/h6-10,13-14,16-18,30-31,33,35,37,45,47H,11-12,15,19-23,43H2,1-5H3/q+1/t30-,31-,33-,35+,37+,38-,39-,40-,41+/m0/s1
InChIKeyGRVXRDNROKFIOT-UICSNRAFSA-N
XLogP4.30
TPSA145.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.85
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium with MolForge

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Related Compounds

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
CID 174276791
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 174273213
2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoacetic acid
CID 174275997
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[5-[[3-amino-4-(hydroxymethyl)phenyl]methyl]furan-2-yl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
CID 174277601
[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
CID 176584219
(3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 174276870
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134491869
(1S,2S,4R,6S,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenoxy)methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134491941
[2-[(2S,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] 2-(4-methylphenyl)acetate
CID 70962552
(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[(4-aminophenyl)methyl]phenyl]-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 176767898
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 139443252
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134491727

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium (CID 176584305) is [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)C[N+](C)(C)C)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
The InChIKey is GRVXRDNROKFIOT-UICSNRAFSA-N. The full InChI is InChI=1S/C41H50FN2O8/c1-38-14-13-29(46)18-28(38)11-12-30-31-19-35-41(39(31,2)20-33(47)40(30,38)42,34(48)23-50-36(49)21-44(3,4)5)52-37(51-35)26-8-6-7-24(16-26)15-25-9-10-27(22-45)32(43)17-25/h6-10,13-14,16-18,30-31,33,35,37,45,47H,11-12,15,19-23,43H2,1-5H3/q+1/t30-,31-,33-,35+,37+,38-,39-,40-,41+/m0/s1.
What are the key properties of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 717.85 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 176584305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).