(E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid

C40H62O12 — CID 162879893

About (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid

(E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 162879893) has the molecular formula C40H62O12 and a molecular weight of 734.92 g/mol. Its IUPAC name is (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 162879893
• Molecular Formula: C40H62O12
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.42
• IUPAC Name: (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
• SMILES: CO/C1=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H](OC)[C@@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(OC)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@H](C(C)C)O2)OC1=O
• InChI: InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19-,31-20-/t25-,26+,27+,28+,29-,30+,32-,35-,36-,37-,38+,40-/m0/s1
• InChIKey: JJWSROGFOAZFRD-OPHYVBBYSA-N
• XLogP: 5.54
• TPSA: 167.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid (CID 162879893) is (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid is CO/C1=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H](OC)[C@@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(OC)C[C@H](OC(=O)/C=C/C(=O)O)[C@@H](C)[C@H](C(C)C)O2)OC1=O.

What is the InChIKey of (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is JJWSROGFOAZFRD-OPHYVBBYSA-N. The full InChI is InChI=1S/C40H62O12/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H,41,42)/b15-13+,17-16+,23-14+,24-19-,31-20-/t25-,26+,27+,28+,29-,30+,32-,35-,36-,37-,38+,40-/m0/s1.

What are the key properties of (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid?

(E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 734.92 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[(2S,4S,5R,6S)-2-[(2S,3S,4R)-3-hydroxy-4-[(2R,3R,4E,6E,9S,10S,11R,12Z,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 162879893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).