prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate

C47H59NO14S — CID 68982647

IUPACprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)CC=C(C)CCC[C@H](C)[C@H](O)[C@@H](CC=C)C(=O)C3(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C47H59NO14S/c1-8-11-32-38(50)27(4)13-10-12-26(3)14-20-34(30-17-21-35-33(23-30)48-28(5)63-35)60-37(49)24-36(47(6,7)43(32)54)61-46(56)58-25-29-15-18-31(19-16-29)59-45-41(53)39(51)40(52)42(62-45)44(55)57-22-9-2/h8-9,14-19,21,23,27,32,34,36,38-42,45,50-53H,1-2,10-13,20,22,24-25H2,3-7H3/t27-,32+,34-,36-,38-,39-,40-,41+,42-,45+/m0/s1
InChIKeyFBGXEJNQQIQSLW-OXACUULQSA-N
MW894.05 g/mol
LogP6.52
Rot. Bonds11

About prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate (PubChem CID 68982647) has the molecular formula C47H59NO14S and a molecular weight of 894.05 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate
PubChem CID68982647
Molecular FormulaC47H59NO14S
Molecular Weight894.05 g/mol
Exact Mass893.37
IUPAC Nameprop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)CC=C(C)CCC[C@H](C)[C@H](O)[C@@H](CC=C)C(=O)C3(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C47H59NO14S/c1-8-11-32-38(50)27(4)13-10-12-26(3)14-20-34(30-17-21-35-33(23-30)48-28(5)63-35)60-37(49)24-36(47(6,7)43(32)54)61-46(56)58-25-29-15-18-31(19-16-29)59-45-41(53)39(51)40(52)42(62-45)44(55)57-22-9-2/h8-9,14-19,21,23,27,32,34,36,38-42,45,50-53H,1-2,10-13,20,22,24-25H2,3-7H3/t27-,32+,34-,36-,38-,39-,40-,41+,42-,45+/m0/s1
InChIKeyFBGXEJNQQIQSLW-OXACUULQSA-N
XLogP6.52
TPSA217.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.05
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate (CID 68982647) is prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate is C=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)CC=C(C)CCC[C@H](C)[C@H](O)[C@@H](CC=C)C(=O)C3(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate?
The InChIKey is FBGXEJNQQIQSLW-OXACUULQSA-N. The full InChI is InChI=1S/C47H59NO14S/c1-8-11-32-38(50)27(4)13-10-12-26(3)14-20-34(30-17-21-35-33(23-30)48-28(5)63-35)60-37(49)24-36(47(6,7)43(32)54)61-46(56)58-25-29-15-18-31(19-16-29)59-45-41(53)39(51)40(52)42(62-45)44(55)57-22-9-2/h8-9,14-19,21,23,27,32,34,36,38-42,45,50-53H,1-2,10-13,20,22,24-25H2,3-7H3/t27-,32+,34-,36-,38-,39-,40-,41+,42-,45+/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate has a molecular weight of 894.05 g/mol, XLogP of 6.52, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[(4S,7R,8S,9S,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]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 68982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).