(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid

C44H54N2O16S — CID 68982130

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)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/C44H54N2O16S/c1-7-9-27-35(48)23(3)11-8-10-22(2)12-15-30(26-14-17-32-28(19-26)45-24(4)63-32)59-34(47)20-33(44(5,6)40(27)52)61-43(55)58-21-25-13-16-31(29(18-25)46(56)57)60-42-38(51)36(49)37(50)39(62-42)41(53)54/h7,12-14,16-19,23,27,30,33,35-39,42,48-51H,1,8-11,15,20-21H2,2-6H3,(H,53,54)/b22-12-/t23-,27+,30-,33-,35-,36-,37-,38+,39-,42+/m0/s1
InChIKeyGOZMTIPIEGLNLD-GUVFZAOWSA-N
MW898.98 g/mol
LogP5.79
Rot. Bonds10

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid (PubChem CID 68982130) has the molecular formula C44H54N2O16S and a molecular weight of 898.98 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid
PubChem CID68982130
Molecular FormulaC44H54N2O16S
Molecular Weight898.98 g/mol
Exact Mass898.32
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)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/C44H54N2O16S/c1-7-9-27-35(48)23(3)11-8-10-22(2)12-15-30(26-14-17-32-28(19-26)45-24(4)63-32)59-34(47)20-33(44(5,6)40(27)52)61-43(55)58-21-25-13-16-31(29(18-25)46(56)57)60-42-38(51)36(49)37(50)39(62-42)41(53)54/h7,12-14,16-19,23,27,30,33,35-39,42,48-51H,1,8-11,15,20-21H2,2-6H3,(H,53,54)/b22-12-/t23-,27+,30-,33-,35-,36-,37-,38+,39-,42+/m0/s1
InChIKeyGOZMTIPIEGLNLD-GUVFZAOWSA-N
XLogP5.79
TPSA271.61 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.98
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid (CID 68982130) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid is C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid?
The InChIKey is GOZMTIPIEGLNLD-GUVFZAOWSA-N. The full InChI is InChI=1S/C44H54N2O16S/c1-7-9-27-35(48)23(3)11-8-10-22(2)12-15-30(26-14-17-32-28(19-26)45-24(4)63-32)59-34(47)20-33(44(5,6)40(27)52)61-43(55)58-21-25-13-16-31(29(18-25)46(56)57)60-42-38(51)36(49)37(50)39(62-42)41(53)54/h7,12-14,16-19,23,27,30,33,35-39,42,48-51H,1,8-11,15,20-21H2,2-6H3,(H,53,54)/b22-12-/t23-,27+,30-,33-,35-,36-,37-,38+,39-,42+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid has a molecular weight of 898.98 g/mol, XLogP of 5.79, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-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-carboxylic acid is sourced from PubChem (CID 68982130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).