[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate

C52H66NO20P — CID 143312096

IUPAC[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate
SMILESCC(=O)O[C@@H](C(=O)[C@@]1(C)C(C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1OCOP(=O)(O)O)C1=C(C)CC[C@@](O)(COC(=O)c2ccccc2)C1(C)C.CCOC(=O)O.O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H45O14P.C16H15NO3.C3H6O3/c1-19-13-14-32(38,16-43-29(37)23-11-9-8-10-12-23)30(5,6)26(19)27(46-21(3)34)28(36)31(7)20(2)33(47-22(4)35)17-42-25(33)15-24(31)44-18-45-48(39,40)41;18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13;1-2-6-3(4)5/h8-12,20,24-25,27,38H,13-18H2,1-7H3,(H2,39,40,41);1-10,14H,11H2,(H,17,20)(H,18,19);2H2,1H3,(H,4,5)/t20?,24-,25+,27+,31-,32+,33+;14-;/m01./s1
InChIKeyZQGWETHWFBCDSR-FWZOBXAESA-N
MW1056.06 g/mol
LogP6.74
Rot. Bonds18

About [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate

[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate (PubChem CID 143312096) has the molecular formula C52H66NO20P and a molecular weight of 1056.06 g/mol. Its IUPAC name is [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate.

Molecular Properties

Compound Name[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate
PubChem CID143312096
Molecular FormulaC52H66NO20P
Molecular Weight1056.06 g/mol
Exact Mass1055.39
IUPAC Name[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate
SMILESCC(=O)O[C@@H](C(=O)[C@@]1(C)C(C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1OCOP(=O)(O)O)C1=C(C)CC[C@@](O)(COC(=O)c2ccccc2)C1(C)C.CCOC(=O)O.O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C33H45O14P.C16H15NO3.C3H6O3/c1-19-13-14-32(38,16-43-29(37)23-11-9-8-10-12-23)30(5,6)26(19)27(46-21(3)34)28(36)31(7)20(2)33(47-22(4)35)17-42-25(33)15-24(31)44-18-45-48(39,40)41;18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13;1-2-6-3(4)5/h8-12,20,24-25,27,38H,13-18H2,1-7H3,(H2,39,40,41);1-10,14H,11H2,(H,17,20)(H,18,19);2H2,1H3,(H,4,5)/t20?,24-,25+,27+,31-,32+,33+;14-;/m01./s1
InChIKeyZQGWETHWFBCDSR-FWZOBXAESA-N
XLogP6.74
TPSA314.35 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001056.06
LogP ≤ 56.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate with MolForge

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Related Compounds

[(10S)-4,12-diacetyloxy-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59880576
[(1S,3E,5S,7S,8S,9R,10S,13R,15S)-3,10-diacetyloxy-5-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-7-tert-butyl-7-hydroxy-1,4-dimethyl-2-oxo-15-(phosphonooxymethoxy)-12-oxatricyclo[7.6.0.010,13]pentadec-3-en-8-yl] benzoate
CID 143634548
[3-[1-(1-acetyloxy-4-hydroxy-2,3-dimethyl-7-oxabicyclo[4.2.0]octan-3-yl)-1-oxopropan-2-yl]-1-hydroxy-5-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate
CID 20614437
[3-[1-[1-acetyloxy-2,3-dimethyl-4-(trichloromethoxycarbonyloxy)-7-oxabicyclo[4.2.0]octan-3-yl]-1-oxopropan-2-yl]-1-hydroxy-2,2,4-trimethyl-5-[(E)-3-phenylprop-2-enoyl]oxycyclohex-3-en-1-yl]methyl benzoate
CID 20614438
[(1S,2S,4S,7R,9S,10S,12R)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-4-(cyclopropanecarbonyloxy)-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59038534
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2-phosphonooxyacetyl)oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11722205
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10510269
[(1S,2R,3S,4R,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(3R)-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 155281709
[(10S)-15-(3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911542
[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-butanoyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 88946930
[(10S)-15-(3-benzamido-2-butanoyloxy-3-phenylpropanoyl)oxy-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-(phosphonooxymethoxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59911576
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967592

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate?
The IUPAC name of [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate (CID 143312096) is [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate.
What is the SMILES notation for [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate?
The canonical SMILES for [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate is CC(=O)O[C@@H](C(=O)[C@@]1(C)C(C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1OCOP(=O)(O)O)C1=C(C)CC[C@@](O)(COC(=O)c2ccccc2)C1(C)C.CCOC(=O)O.O=C(O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate?
The InChIKey is ZQGWETHWFBCDSR-FWZOBXAESA-N. The full InChI is InChI=1S/C33H45O14P.C16H15NO3.C3H6O3/c1-19-13-14-32(38,16-43-29(37)23-11-9-8-10-12-23)30(5,6)26(19)27(46-21(3)34)28(36)31(7)20(2)33(47-22(4)35)17-42-25(33)15-24(31)44-18-45-48(39,40)41;18-15(19)11-14(12-7-3-1-4-8-12)17-16(20)13-9-5-2-6-10-13;1-2-6-3(4)5/h8-12,20,24-25,27,38H,13-18H2,1-7H3,(H2,39,40,41);1-10,14H,11H2,(H,17,20)(H,18,19);2H2,1H3,(H,4,5)/t20?,24-,25+,27+,31-,32+,33+;14-;/m01./s1.
What are the key properties of [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate?
[(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate has a molecular weight of 1056.06 g/mol, XLogP of 6.74, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(1R)-1-acetyloxy-2-[(1S,3S,4S,6R)-1-acetyloxy-2,3-dimethyl-4-(phosphonooxymethoxy)-7-oxabicyclo[4.2.0]octan-3-yl]-2-oxoethyl]-1-hydroxy-2,2,4-trimethylcyclohex-3-en-1-yl]methyl benzoate;(3R)-3-benzamido-3-phenylpropanoic acid;ethyl hydrogen carbonate is sourced from PubChem (CID 143312096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).