5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one

C31H41N3O10 — CID 123809236

About 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one

5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one (PubChem CID 123809236) has the molecular formula C31H41N3O10 and a molecular weight of 615.68 g/mol. Its IUPAC name is 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one
• PubChem CID: 123809236
• Molecular Formula: C31H41N3O10
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.28
• IUPAC Name: 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one
• SMILES: C=C1CCC2[C@](C)(CC[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C=CC1=CC(=Cc2cnc(N)[nH]c2=O)OC1=O
• InChI: InChI=1S/C31H41N3O10/c1-15-4-7-21-30(2,9-8-22(31(21,3)14-36)44-28-25(39)24(38)23(37)20(13-35)43-28)19(15)6-5-16-10-18(42-27(16)41)11-17-12-33-29(32)34-26(17)40/h5-6,10-12,19-25,28,35-39H,1,4,7-9,13-14H2,2-3H3,(H3,32,33,34,40)/t19?,20?,21?,22-,23?,24?,25?,28?,30-,31+/m1/s1
• InChIKey: HRGMQLBSMBSKAG-JLRLGEQESA-N
• XLogP: 0.30
• TPSA: 217.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

The IUPAC name of 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one (CID 123809236) is 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

The canonical SMILES for 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one is C=C1CCC2[C@](C)(CC[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@]2(C)CO)C1C=CC1=CC(=Cc2cnc(N)[nH]c2=O)OC1=O.

What is the InChIKey of 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

The InChIKey is HRGMQLBSMBSKAG-JLRLGEQESA-N. The full InChI is InChI=1S/C31H41N3O10/c1-15-4-7-21-30(2,9-8-22(31(21,3)14-36)44-28-25(39)24(38)23(37)20(13-35)43-28)19(15)6-5-16-10-18(42-27(16)41)11-17-12-33-29(32)34-26(17)40/h5-6,10-12,19-25,28,35-39H,1,4,7-9,13-14H2,2-3H3,(H3,32,33,34,40)/t19?,20?,21?,22-,23?,24?,25?,28?,30-,31+/m1/s1.

What are the key properties of 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one?

5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one has a molecular weight of 615.68 g/mol, XLogP of 0.30, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[(5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-oxofuran-2-ylidene]methyl]-2-amino-1H-pyrimidin-6-one is sourced from PubChem (CID 123809236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).