methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

C51H62N2O19S — CID 10418588

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-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)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C51H62N2O19S/c1-11-13-34-42(58)27(3)15-12-14-26(2)16-19-37(33-18-21-39-35(23-33)52-28(4)73-39)69-41(57)24-40(51(8,9)47(34)59)71-50(61)65-25-32-17-20-38(36(22-32)53(62)63)70-49-46(68-31(7)56)44(67-30(6)55)43(66-29(5)54)45(72-49)48(60)64-10/h11,16-18,20-23,27,34,37,40,42-46,49,58H,1,12-15,19,24-25H2,2-10H3/b26-16-/t27-,34+,37-,40-,42-,43-,44-,45-,46+,49+/m0/s1
InChIKeyKULYBVFHERENGU-QACFCZSPSA-N
MW1039.12 g/mol
LogP7.59
Rot. Bonds13

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 10418588) has the molecular formula C51H62N2O19S and a molecular weight of 1039.12 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
PubChem CID10418588
Molecular FormulaC51H62N2O19S
Molecular Weight1039.12 g/mol
Exact Mass1038.37
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-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)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C51H62N2O19S/c1-11-13-34-42(58)27(3)15-12-14-26(2)16-19-37(33-18-21-39-35(23-33)52-28(4)73-39)69-41(57)24-40(51(8,9)47(34)59)71-50(61)65-25-32-17-20-38(36(22-32)53(62)63)70-49-46(68-31(7)56)44(67-30(6)55)43(66-29(5)54)45(72-49)48(60)64-10/h11,16-18,20-23,27,34,37,40,42-46,49,58H,1,12-15,19,24-25H2,2-10H3/b26-16-/t27-,34+,37-,40-,42-,43-,44-,45-,46+,49+/m0/s1
InChIKeyKULYBVFHERENGU-QACFCZSPSA-N
XLogP7.59
TPSA278.82 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.12
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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'}

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-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-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate (CID 10418588) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-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-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-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)C/C=C(/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-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
The InChIKey is KULYBVFHERENGU-QACFCZSPSA-N. The full InChI is InChI=1S/C51H62N2O19S/c1-11-13-34-42(58)27(3)15-12-14-26(2)16-19-37(33-18-21-39-35(23-33)52-28(4)73-39)69-41(57)24-40(51(8,9)47(34)59)71-50(61)65-25-32-17-20-38(36(22-32)53(62)63)70-49-46(68-31(7)56)44(67-30(6)55)43(66-29(5)54)45(72-49)48(60)64-10/h11,16-18,20-23,27,34,37,40,42-46,49,58H,1,12-15,19,24-25H2,2-10H3/b26-16-/t27-,34+,37-,40-,42-,43-,44-,45-,46+,49+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 1039.12 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(4S,7R,8S,9S,13Z,16S)-8-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-4-yl]oxycarbonyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 10418588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).