disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate

C43H44N5Na2O10PS — CID 147974930

About disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate

disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate (PubChem CID 147974930) has the molecular formula C43H44N5Na2O10PS and a molecular weight of 899.87 g/mol. Its IUPAC name is disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
• PubChem CID: 147974930
• Molecular Formula: C43H44N5Na2O10PS
• Molecular Weight: 899.87 g/mol
• Exact Mass: 899.23
• IUPAC Name: disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(S(O)(O)c5ccc(C)cc5)c34)C[C@@H]2N1C(=O)CCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C43H46N5O10PS.2Na/c1-4-23-45-28-41(51)47-38(24-32-15-18-34(19-16-32)58-59(53,54)55)43(52)44(27-39(47)48(45)40(50)22-17-31-9-6-5-7-10-31)25-33-11-8-12-36-37(30(3)49)26-46(42(33)36)60(56,57)35-20-13-29(2)14-21-35;;/h4-16,18-21,26,38-39,56-57H,1,17,22-25,27-28H2,2-3H3,(H2,53,54,55);;/q;2*+1/p-2/t38-,39-;;/m0../s1
• InChIKey: ISBZLIXORJUDOP-YZKNFPDRSA-L
• XLogP: -1.07
• TPSA: 199.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.87
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate?

The IUPAC name of disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate (CID 147974930) is disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate.

What is the SMILES notation for disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate?

The canonical SMILES for disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(S(O)(O)c5ccc(C)cc5)c34)C[C@@H]2N1C(=O)CCc1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate?

The InChIKey is ISBZLIXORJUDOP-YZKNFPDRSA-L. The full InChI is InChI=1S/C43H46N5O10PS.2Na/c1-4-23-45-28-41(51)47-38(24-32-15-18-34(19-16-32)58-59(53,54)55)43(52)44(27-39(47)48(45)40(50)22-17-31-9-6-5-7-10-31)25-33-11-8-12-36-37(30(3)49)26-46(42(33)36)60(56,57)35-20-13-29(2)14-21-35;;/h4-16,18-21,26,38-39,56-57H,1,17,22-25,27-28H2,2-3H3,(H2,53,54,55);;/q;2*+1/p-2/t38-,39-;;/m0../s1.

What are the key properties of disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate?

disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate has a molecular weight of 899.87 g/mol, XLogP of -1.07, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(6S,9aS)-8-[[3-acetyl-1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]indol-7-yl]methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate is sourced from PubChem (CID 147974930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).