[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide

C40H50N3O6- — CID 166463930

About [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide

[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide (PubChem CID 166463930) has the molecular formula C40H50N3O6- and a molecular weight of 668.86 g/mol. Its IUPAC name is [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide.

Molecular Properties

• Compound Name: [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide
• PubChem CID: 166463930
• Molecular Formula: C40H50N3O6-
• Molecular Weight: 668.86 g/mol
• Exact Mass: 668.37
• IUPAC Name: [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide
• SMILES: COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OC/C(=C/[N-]Cc3ccccc3)NN)c2)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
• InChI: InChI=1S/C40H50N3O6/c1-25(2)12-15-31-32(44)17-28(18-34(31)48-24-30(43-41)23-42-22-26-10-8-7-9-11-26)14-13-27-16-29-20-36-39(3,4)38(46)33(45)21-40(36,5)49-37(29)35(19-27)47-6/h7-14,16-19,23,33,36,38,43-46H,15,20-22,24,41H2,1-6H3/q-1/b14-13+,30-23-/t33-,36-,38-,40-/m1/s1
• InChIKey: FPTHYMWGOILOFZ-CAJJDQRBSA-N
• XLogP: 6.80
• TPSA: 140.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.86
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide?

The IUPAC name of [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide (CID 166463930) is [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide.

What is the SMILES notation for [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide?

The canonical SMILES for [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide is COc1cc(/C=C/c2cc(O)c(CC=C(C)C)c(OC/C(=C/[N-]Cc3ccccc3)NN)c2)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2.

What is the InChIKey of [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide?

The InChIKey is FPTHYMWGOILOFZ-CAJJDQRBSA-N. The full InChI is InChI=1S/C40H50N3O6/c1-25(2)12-15-31-32(44)17-28(18-34(31)48-24-30(43-41)23-42-22-26-10-8-7-9-11-26)14-13-27-16-29-20-36-39(3,4)38(46)33(45)21-40(36,5)49-37(29)35(19-27)47-6/h7-14,16-19,23,33,36,38,43-46H,15,20-22,24,41H2,1-6H3/q-1/b14-13+,30-23-/t33-,36-,38-,40-/m1/s1.

What are the key properties of [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide?

[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide has a molecular weight of 668.86 g/mol, XLogP of 6.80, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide is sourced from PubChem (CID 166463930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).