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]-2-methoxyphenoxy]oxane-2-carboxylate

C48H61NO15S — CID 173126459

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]-2-methoxyphenoxy]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)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C48H61NO15S/c1-9-12-31-39(51)27(4)14-11-13-26(3)15-18-33(30-17-20-36-32(23-30)49-28(5)65-36)61-38(50)24-37(48(6,7)44(31)55)63-47(57)60-25-29-16-19-34(35(22-29)58-8)62-46-42(54)40(52)41(53)43(64-46)45(56)59-21-10-2/h9-10,15-17,19-20,22-23,27,31,33,37,39-43,46,51-54H,1-2,11-14,18,21,24-25H2,3-8H3/t27-,31+,33-,37-,39-,40-,41-,42+,43-,46+/m0/s1
InChIKeyHVQGAOXUTFQNKF-BTIZCGOLSA-N
MW924.07 g/mol
LogP6.53
Rot. Bonds12

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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]oxane-2-carboxylate (PubChem CID 173126459) has the molecular formula C48H61NO15S and a molecular weight of 924.07 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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]oxane-2-carboxylate
PubChem CID173126459
Molecular FormulaC48H61NO15S
Molecular Weight924.07 g/mol
Exact Mass923.38
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]-2-methoxyphenoxy]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)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C48H61NO15S/c1-9-12-31-39(51)27(4)14-11-13-26(3)15-18-33(30-17-20-36-32(23-30)49-28(5)65-36)61-38(50)24-37(48(6,7)44(31)55)63-47(57)60-25-29-16-19-34(35(22-29)58-8)62-46-42(54)40(52)41(53)43(64-46)45(56)59-21-10-2/h9-10,15-17,19-20,22-23,27,31,33,37,39-43,46,51-54H,1-2,11-14,18,21,24-25H2,3-8H3/t27-,31+,33-,37-,39-,40-,41-,42+,43-,46+/m0/s1
InChIKeyHVQGAOXUTFQNKF-BTIZCGOLSA-N
XLogP6.53
TPSA226.70 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.07
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]oxane-2-carboxylate (CID 173126459) 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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]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)cc2OC)[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]-2-methoxyphenoxy]oxane-2-carboxylate?
The InChIKey is HVQGAOXUTFQNKF-BTIZCGOLSA-N. The full InChI is InChI=1S/C48H61NO15S/c1-9-12-31-39(51)27(4)14-11-13-26(3)15-18-33(30-17-20-36-32(23-30)49-28(5)65-36)61-38(50)24-37(48(6,7)44(31)55)63-47(57)60-25-29-16-19-34(35(22-29)58-8)62-46-42(54)40(52)41(53)43(64-46)45(56)59-21-10-2/h9-10,15-17,19-20,22-23,27,31,33,37,39-43,46,51-54H,1-2,11-14,18,21,24-25H2,3-8H3/t27-,31+,33-,37-,39-,40-,41-,42+,43-,46+/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]-2-methoxyphenoxy]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]-2-methoxyphenoxy]oxane-2-carboxylate has a molecular weight of 924.07 g/mol, XLogP of 6.53, 12 rotatable bonds, 4 hydrogen bond donors, and 17 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]-2-methoxyphenoxy]oxane-2-carboxylate is sourced from PubChem (CID 173126459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).