[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C48H57NO17S — CID 118102027

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
SMILESCCSC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C48H57NO17S/c1-11-67-43(57)60-28-22-29-47(23-59-29,64-25(3)50)35-38(62-39(53)27-20-16-13-17-21-27)48-37(63-42(56)66-48)33(24(2)30(45(48,7)8)34(58-10)36(52)46(28,35)9)61-40(54)32(51)31(26-18-14-12-15-19-26)49-41(55)65-44(4,5)6/h12-21,28-29,31-35,37-38,51H,11,22-23H2,1-10H3,(H,49,55)/t28-,29+,31-,32+,33+,34+,35-,37-,38-,46+,47-,48+/m0/s1
InChIKeyMYENCCSBABCXPP-IKNIDKHFSA-N
MW952.04 g/mol
LogP5.96
Rot. Bonds11

About [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 118102027) has the molecular formula C48H57NO17S and a molecular weight of 952.04 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
PubChem CID118102027
Molecular FormulaC48H57NO17S
Molecular Weight952.04 g/mol
Exact Mass951.33
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
SMILESCCSC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C48H57NO17S/c1-11-67-43(57)60-28-22-29-47(23-59-29,64-25(3)50)35-38(62-39(53)27-20-16-13-17-21-27)48-37(63-42(56)66-48)33(24(2)30(45(48,7)8)34(58-10)36(52)46(28,35)9)61-40(54)32(51)31(26-18-14-12-15-19-26)49-41(55)65-44(4,5)6/h12-21,28-29,31-35,37-38,51H,11,22-23H2,1-10H3,(H,49,55)/t28-,29+,31-,32+,33+,34+,35-,37-,38-,46+,47-,48+/m0/s1
InChIKeyMYENCCSBABCXPP-IKNIDKHFSA-N
XLogP5.96
TPSA234.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500952.04
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,7R,9S,11R,13R,16R)-4,13-diacetyloxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,21,21-trimethyl-12,19-dioxo-6,18,20-trioxahexacyclo[12.6.1.01,17.03,11.04,7.09,11]henicos-14-en-2-yl] benzoate
CID 146028423
[(1S,2S,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 10795753
[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-15-[(2R,3S)-3-(2,2-dimethylpropanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-9-hydroxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 25025818
[(1S,3R,4S,9S,10S,12R)-4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 134694677
[(1R,2S,3S,4R,7S,9R,10S,12S,15S)-4-acetyloxy-1-hydroxy-15-[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 124929094
[(1S,2S,3R,7R,9S,10S,12R,15R,16S)-4,12-diacetyloxy-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 71057888
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;2-methylpropyl acetate
CID 71732123
[(2S,4S,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 10418276
[(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
CID 10395961
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 156596640
[(1R,2S,3R,4S,7R,9S,10S,12R,16R)-4,12-diacetyloxy-1,9-dihydroxy-16-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59124357
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;amino hexanoate
CID 86656196

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 118102027) is [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CCSC(=O)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]34OC(=O)O[C@H]3[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](OC)C(=O)[C@]12C)C4(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
The InChIKey is MYENCCSBABCXPP-IKNIDKHFSA-N. The full InChI is InChI=1S/C48H57NO17S/c1-11-67-43(57)60-28-22-29-47(23-59-29,64-25(3)50)35-38(62-39(53)27-20-16-13-17-21-27)48-37(63-42(56)66-48)33(24(2)30(45(48,7)8)34(58-10)36(52)46(28,35)9)61-40(54)32(51)31(26-18-14-12-15-19-26)49-41(55)65-44(4,5)6/h12-21,28-29,31-35,37-38,51H,11,22-23H2,1-10H3,(H,49,55)/t28-,29+,31-,32+,33+,34+,35-,37-,38-,46+,47-,48+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 952.04 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15R,16S)-4-acetyloxy-9-ethylsulfanylcarbonyloxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-methoxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 118102027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).