[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

C58H72O14 — CID 171597980

About [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate

[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (PubChem CID 171597980) has the molecular formula C58H72O14 and a molecular weight of 993.20 g/mol. Its IUPAC name is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
• PubChem CID: 171597980
• Molecular Formula: C58H72O14
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.49
• IUPAC Name: [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
• SMILES: COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](OC1OC(COC(C)(C)/C=C/CCCc3ccc(-c4cc(=O)c5c(ccc6ccccc65)o4)cc3)C(O)C(OC(C)=O)C1O)[C@H](O)[C@@H]2C
• InChI: InChI=1S/C58H72O14/c1-32(29-67-34(3)59)42-26-48(62)58(7)28-43-39(30-66-8)21-23-40(43)33(2)51(63)54(50(42)58)72-56-53(65)55(69-35(4)60)52(64)47(71-56)31-68-57(5,6)25-13-9-10-14-36-17-19-38(20-18-36)46-27-44(61)49-41-16-12-11-15-37(41)22-24-45(49)70-46/h11-13,15-20,22,24-25,27-28,32-33,39-40,47-48,51-56,62-65H,9-10,14,21,23,26,29-31H2,1-8H3/b25-13+,43-28-/t32-,33-,39-,40+,47?,48+,51-,52?,53?,54-,55?,56?,58+/m1/s1
• InChIKey: DGINBWZYFSFMOL-VQUKAVERSA-N
• XLogP: 7.93
• TPSA: 200.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.20
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

The IUPAC name of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate (CID 171597980) is [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate.

What is the SMILES notation for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

The canonical SMILES for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C([C@H](C)COC(C)=O)C[C@@H]1O)[C@@H](OC1OC(COC(C)(C)/C=C/CCCc3ccc(-c4cc(=O)c5c(ccc6ccccc65)o4)cc3)C(O)C(OC(C)=O)C1O)[C@H](O)[C@@H]2C.

What is the InChIKey of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

The InChIKey is DGINBWZYFSFMOL-VQUKAVERSA-N. The full InChI is InChI=1S/C58H72O14/c1-32(29-67-34(3)59)42-26-48(62)58(7)28-43-39(30-66-8)21-23-40(43)33(2)51(63)54(50(42)58)72-56-53(65)55(69-35(4)60)52(64)47(71-56)31-68-57(5,6)25-13-9-10-14-36-17-19-38(20-18-36)46-27-44(61)49-41-16-12-11-15-37(41)22-24-45(49)70-46/h11-13,15-20,22,24-25,27-28,32-33,39-40,47-48,51-56,62-65H,9-10,14,21,23,26,29-31H2,1-8H3/b25-13+,43-28-/t32-,33-,39-,40+,47?,48+,51-,52?,53?,54-,55?,56?,58+/m1/s1.

What are the key properties of [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate?

[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate has a molecular weight of 993.20 g/mol, XLogP of 7.93, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[4-acetyloxy-3,5-dihydroxy-6-[[(E)-2-methyl-7-[4-(1-oxobenzo[f]chromen-3-yl)phenyl]hept-3-en-2-yl]oxymethyl]oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate is sourced from PubChem (CID 171597980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).