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

C39H60O12 — CID 125183482

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

(Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid (PubChem CID 125183482) has the molecular formula C39H60O12 and a molecular weight of 720.90 g/mol. Its IUPAC name is (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
• PubChem CID: 125183482
• Molecular Formula: C39H60O12
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.41
• IUPAC Name: (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid
• SMILES: COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(O)C[C@H](OC(=O)/C=C\C(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
• InChI: InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12?,16-15-,22-13?,23-18?,30-19?/t24-,25+,26+,27-,28+,29+,31+,34-,35+,36-,37+,39+/m1/s1
• InChIKey: WUDBXVQNMOTFEE-SVVOJYSZSA-N
• XLogP: 4.88
• TPSA: 178.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	4
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 (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid (CID 125183482) is (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid.

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

The canonical SMILES for (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid is COC1=CC(C)=C[C@H](C)[C@H](O)[C@H](C)CC(C)=CC=C[C@H](OC)[C@H]([C@H](C)[C@H](O)[C@H](C)[C@]2(O)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 (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid?

The InChIKey is WUDBXVQNMOTFEE-SVVOJYSZSA-N. The full InChI is InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12?,16-15-,22-13?,23-18?,30-19?/t24-,25+,26+,27-,28+,29+,31+,34-,35+,36-,37+,39+/m1/s1.

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

(Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid has a molecular weight of 720.90 g/mol, XLogP of 4.88, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(2S,4S,5S,6R)-2-hydroxy-2-[(2S,3S,4R)-3-hydroxy-4-[(2S,3S,9R,10R,11S)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl]oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 125183482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).