(5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one

C38H52N2O10 — CID 118122742

About (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one (PubChem CID 118122742) has the molecular formula C38H52N2O10 and a molecular weight of 696.84 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one
• PubChem CID: 118122742
• Molecular Formula: C38H52N2O10
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.36
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one
• SMILES: CN1CCN(c2ccc(/C=C3\C=C(/C=C/C4C5(CCC6[C@]4(C)CC[C@@H](OC4OC(CO)C(O)C(O)C4O)[C@@]6(C)CO)CO5)C(=O)O3)cc2)CC1
• InChI: InChI=1S/C38H52N2O10/c1-36-12-11-30(50-35-33(45)32(44)31(43)27(20-41)49-35)37(2,21-42)28(36)10-13-38(22-47-38)29(36)9-6-24-19-26(48-34(24)46)18-23-4-7-25(8-5-23)40-16-14-39(3)15-17-40/h4-9,18-19,27-33,35,41-45H,10-17,20-22H2,1-3H3/b9-6+,26-18+/t27?,28?,29?,30-,31?,32?,33?,35?,36+,37+,38?/m1/s1
• InChIKey: DYGQMOYXDDSHIK-GPENSGPRSA-N
• XLogP: 1.60
• TPSA: 164.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?

The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one (CID 118122742) is (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one is CN1CCN(c2ccc(/C=C3\C=C(/C=C/C4C5(CCC6[C@]4(C)CC[C@@H](OC4OC(CO)C(O)C(O)C4O)[C@@]6(C)CO)CO5)C(=O)O3)cc2)CC1.

What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?

The InChIKey is DYGQMOYXDDSHIK-GPENSGPRSA-N. The full InChI is InChI=1S/C38H52N2O10/c1-36-12-11-30(50-35-33(45)32(44)31(43)27(20-41)49-35)37(2,21-42)28(36)10-13-38(22-47-38)29(36)9-6-24-19-26(48-34(24)46)18-23-4-7-25(8-5-23)40-16-14-39(3)15-17-40/h4-9,18-19,27-33,35,41-45H,10-17,20-22H2,1-3H3/b9-6+,26-18+/t27?,28?,29?,30-,31?,32?,33?,35?,36+,37+,38?/m1/s1.

What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one?

(5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one has a molecular weight of 696.84 g/mol, XLogP of 1.60, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-5-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]furan-2-one is sourced from PubChem (CID 118122742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).