prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C47H58FNO14S — CID 87645071

IUPACprop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)C/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](CC=C)C(=O)C3(C)C)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C47H58FNO14S/c1-8-11-30-38(51)26(4)13-10-12-25(3)14-17-33(29-16-19-35-32(22-29)49-27(5)64-35)60-37(50)23-36(47(6,7)43(30)55)62-46(57)59-24-28-15-18-34(31(48)21-28)61-45-41(54)39(52)40(53)42(63-45)44(56)58-20-9-2/h8-9,14-16,18-19,21-22,26,30,33,36,38-42,45,51-54H,1-2,10-13,17,20,23-24H2,3-7H3/b25-14-/t26-,30+,33-,36-,38-,39-,40-,41+,42-,45+/m0/s1
InChIKeyVXRSIWBZKNMUIY-NLTONUPFSA-N
MW912.04 g/mol
LogP6.66
Rot. Bonds11

About prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 87645071) has the molecular formula C47H58FNO14S and a molecular weight of 912.04 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID87645071
Molecular FormulaC47H58FNO14S
Molecular Weight912.04 g/mol
Exact Mass911.36
IUPAC Nameprop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@H]1O[C@@H](Oc2ccc(COC(=O)O[C@H]3CC(=O)O[C@H](c4ccc5sc(C)nc5c4)C/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](CC=C)C(=O)C3(C)C)cc2F)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C47H58FNO14S/c1-8-11-30-38(51)26(4)13-10-12-25(3)14-17-33(29-16-19-35-32(22-29)49-27(5)64-35)60-37(50)23-36(47(6,7)43(30)55)62-46(57)59-24-28-15-18-34(31(48)21-28)61-45-41(54)39(52)40(53)42(63-45)44(56)58-20-9-2/h8-9,14-16,18-19,21-22,26,30,33,36,38-42,45,51-54H,1-2,10-13,17,20,23-24H2,3-7H3/b25-14-/t26-,30+,33-,36-,38-,39-,40-,41+,42-,45+/m0/s1
InChIKeyVXRSIWBZKNMUIY-NLTONUPFSA-N
XLogP6.66
TPSA217.47 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.04
LogP ≤ 56.66
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)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-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)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 87645071) is prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-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)C/C=C(/C)CCC[C@H](C)[C@H](O)[C@@H](CC=C)C(=O)C3(C)C)cc2F)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is VXRSIWBZKNMUIY-NLTONUPFSA-N. The full InChI is InChI=1S/C47H58FNO14S/c1-8-11-30-38(51)26(4)13-10-12-25(3)14-17-33(29-16-19-35-32(22-29)49-27(5)64-35)60-37(50)23-36(47(6,7)43(30)55)62-46(57)59-24-28-15-18-34(31(48)21-28)61-45-41(54)39(52)40(53)42(63-45)44(56)58-20-9-2/h8-9,14-16,18-19,21-22,26,30,33,36,38-42,45,51-54H,1-2,10-13,17,20,23-24H2,3-7H3/b25-14-/t26-,30+,33-,36-,38-,39-,40-,41+,42-,45+/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (2S,3S,4S,5R,6S)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 912.04 g/mol, XLogP of 6.66, 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)-6-[2-fluoro-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]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 87645071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).