[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate

C44H60FN3O10P+ — CID 59445588

IUPAC[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(OP(=O)(O)O)c(C[n+]2ccn(CC(=O)[C@@]34O[C@H](C5CCCCC5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)c2)c1
InChIInChI=1S/C44H59FN3O10P/c1-40(2,3)46-23-34(50)28-11-14-35(58-59(53,54)55)29(19-28)24-47-17-18-48(26-47)25-37(52)44-38(56-39(57-44)27-9-7-6-8-10-27)21-33-32-13-12-30-20-31(49)15-16-41(30,4)43(32,45)36(51)22-42(33,44)5/h11,14-20,26-27,32-34,36,38-39,46,50-51H,6-10,12-13,21-25H2,1-5H3,(H-,53,54,55)/p+1/t32-,33-,34?,36-,38+,39+,41-,42-,43-,44+/m0/s1
InChIKeyCJJZKNWFYYKMMC-UTYAOXAWSA-O
MW840.95 g/mol
LogP5.33
Rot. Bonds11

About [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate

[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate (PubChem CID 59445588) has the molecular formula C44H60FN3O10P+ and a molecular weight of 840.95 g/mol. Its IUPAC name is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate
PubChem CID59445588
Molecular FormulaC44H60FN3O10P+
Molecular Weight840.95 g/mol
Exact Mass840.40
IUPAC Name[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(OP(=O)(O)O)c(C[n+]2ccn(CC(=O)[C@@]34O[C@H](C5CCCCC5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)c2)c1
InChIInChI=1S/C44H59FN3O10P/c1-40(2,3)46-23-34(50)28-11-14-35(58-59(53,54)55)29(19-28)24-47-17-18-48(26-47)25-37(52)44-38(56-39(57-44)27-9-7-6-8-10-27)21-33-32-13-12-30-20-31(49)15-16-41(30,4)43(32,45)36(51)22-42(33,44)5/h11,14-20,26-27,32-34,36,38-39,46,50-51H,6-10,12-13,21-25H2,1-5H3,(H-,53,54,55)/p+1/t32-,33-,34?,36-,38+,39+,41-,42-,43-,44+/m0/s1
InChIKeyCJJZKNWFYYKMMC-UTYAOXAWSA-O
XLogP5.33
TPSA180.66 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.95
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate with MolForge

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Related Compounds

[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium
CID 15987170
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 15987082
(1S,4R,6R,8S,9S,11S,12R,13S)-6-cyclobutyl-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 170739013
tert-butyl N-tert-butyl-N-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]carbamate;ditert-butyl hydrogen phosphate;(1S,2S,4S,8S,9S,11S,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-6-(1-methylpiperidin-4-yl)-8-(2-trityloxyacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 87468021
[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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] 3-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-2-methylimidazol-3-ium-1-yl]propanoate
CID 58014099
(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-8-[2-(4-fluoropiperidin-1-yl)acetyl]-11-hydroxy-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 90858724
[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-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] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate
CID 160665480
[2-(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] dihydrogen phosphate
CID 18769586
[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-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]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium
CID 44594736
[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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]-diethyl-[[5-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium
CID 58014105
[2-[(8S,9R,10S,11S,13S,14R,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 26604450
[2-[(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 3035459

Frequently Asked Questions

What is the IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate (CID 59445588) is [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate is CC(C)(C)NCC(O)c1ccc(OP(=O)(O)O)c(C[n+]2ccn(CC(=O)[C@@]34O[C@H](C5CCCCC5)O[C@@H]3C[C@H]3[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]34C)c2)c1.
What is the InChIKey of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate?
The InChIKey is CJJZKNWFYYKMMC-UTYAOXAWSA-O. The full InChI is InChI=1S/C44H59FN3O10P/c1-40(2,3)46-23-34(50)28-11-14-35(58-59(53,54)55)29(19-28)24-47-17-18-48(26-47)25-37(52)44-38(56-39(57-44)27-9-7-6-8-10-27)21-33-32-13-12-30-20-31(49)15-16-41(30,4)43(32,45)36(51)22-42(33,44)5/h11,14-20,26-27,32-34,36,38-39,46,50-51H,6-10,12-13,21-25H2,1-5H3,(H-,53,54,55)/p+1/t32-,33-,34?,36-,38+,39+,41-,42-,43-,44+/m0/s1.
What are the key properties of [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate?
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate has a molecular weight of 840.95 g/mol, XLogP of 5.33, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(tert-butylamino)-1-hydroxyethyl]-2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-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]imidazol-1-ium-1-yl]methyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59445588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).