methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

C51H62N2O20S — CID 87643221

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC2O[C@@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C51H62N2O20S/c1-11-13-32-41(58)25(2)14-12-19-51(9)39(73-51)22-36(31-16-18-37-33(21-31)52-26(3)74-37)69-40(57)23-38(50(7,8)46(32)59)71-49(61)65-24-30-15-17-35(34(20-30)53(62)63)70-48-45(68-29(6)56)43(67-28(5)55)42(66-27(4)54)44(72-48)47(60)64-10/h11,15-18,20-21,25,32,36,38-39,41-45,48,58H,1,12-14,19,22-24H2,2-10H3/t25-,32+,36-,38-,39?,41-,42-,43-,44-,45+,48+,51-/m0/s1
InChIKeySJPJTEFTWPNEAQ-HCLXRTGOSA-N
MW1055.12 g/mol
LogP6.80
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 87643221) has the molecular formula C51H62N2O20S and a molecular weight of 1055.12 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
PubChem CID87643221
Molecular FormulaC51H62N2O20S
Molecular Weight1055.12 g/mol
Exact Mass1054.36
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC2O[C@@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C51H62N2O20S/c1-11-13-32-41(58)25(2)14-12-19-51(9)39(73-51)22-36(31-16-18-37-33(21-31)52-26(3)74-37)69-40(57)23-38(50(7,8)46(32)59)71-49(61)65-24-30-15-17-35(34(20-30)53(62)63)70-48-45(68-29(6)56)43(67-28(5)55)42(66-27(4)54)44(72-48)47(60)64-10/h11,15-18,20-21,25,32,36,38-39,41-45,48,58H,1,12-14,19,22-24H2,2-10H3/t25-,32+,36-,38-,39?,41-,42-,43-,44-,45+,48+,51-/m0/s1
InChIKeySJPJTEFTWPNEAQ-HCLXRTGOSA-N
XLogP6.80
TPSA291.35 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.12
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 87643221) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC2O[C@@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is SJPJTEFTWPNEAQ-HCLXRTGOSA-N. The full InChI is InChI=1S/C51H62N2O20S/c1-11-13-32-41(58)25(2)14-12-19-51(9)39(73-51)22-36(31-16-18-37-33(21-31)52-26(3)74-37)69-40(57)23-38(50(7,8)46(32)59)71-49(61)65-24-30-15-17-35(34(20-30)53(62)63)70-48-45(68-29(6)56)43(67-28(5)55)42(66-27(4)54)44(72-48)47(60)64-10/h11,15-18,20-21,25,32,36,38-39,41-45,48,58H,1,12-14,19,22-24H2,2-10H3/t25-,32+,36-,38-,39?,41-,42-,43-,44-,45+,48+,51-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 1055.12 g/mol, XLogP of 6.80, 13 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(3S,7S,10R,11S,12S,16S)-11-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-7-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 87643221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).