disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate

C25H31NNa2O12S — CID 58526267

IUPACdisodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate
SMILESC=C1C=C(CC(=O)NCCCCCC(=O)OCC)c2ccc(OC3O[CH-]C(O)C(O)C3OS(=O)(=O)[O-])cc2O1.[Na+].[Na+]
InChIInChI=1S/C25H32NO12S.2Na/c1-3-34-22(29)7-5-4-6-10-26-21(28)12-16-11-15(2)36-20-13-17(8-9-18(16)20)37-25-24(38-39(31,32)33)23(30)19(27)14-35-25;;/h8-9,11,13-14,19,23-25,27,30H,2-7,10,12H2,1H3,(H,26,28)(H,31,32,33);;/q-1;2*+1/p-1
InChIKeyCFAVNWSJYHONDD-UHFFFAOYSA-M
MW615.57 g/mol
LogP-4.92
Rot. Bonds13

About disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate

disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate (PubChem CID 58526267) has the molecular formula C25H31NNa2O12S and a molecular weight of 615.57 g/mol. Its IUPAC name is disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate.

Molecular Properties

Compound Namedisodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate
PubChem CID58526267
Molecular FormulaC25H31NNa2O12S
Molecular Weight615.57 g/mol
Exact Mass615.14
IUPAC Namedisodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate
SMILESC=C1C=C(CC(=O)NCCCCCC(=O)OCC)c2ccc(OC3O[CH-]C(O)C(O)C3OS(=O)(=O)[O-])cc2O1.[Na+].[Na+]
InChIInChI=1S/C25H32NO12S.2Na/c1-3-34-22(29)7-5-4-6-10-26-21(28)12-16-11-15(2)36-20-13-17(8-9-18(16)20)37-25-24(38-39(31,32)33)23(30)19(27)14-35-25;;/h8-9,11,13-14,19,23-25,27,30H,2-7,10,12H2,1H3,(H,26,28)(H,31,32,33);;/q-1;2*+1/p-1
InChIKeyCFAVNWSJYHONDD-UHFFFAOYSA-M
XLogP-4.92
TPSA189.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.57
LogP ≤ 5-4.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate?
The IUPAC name of disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate (CID 58526267) is disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate.
What is the SMILES notation for disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate?
The canonical SMILES for disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate is C=C1C=C(CC(=O)NCCCCCC(=O)OCC)c2ccc(OC3O[CH-]C(O)C(O)C3OS(=O)(=O)[O-])cc2O1.[Na+].[Na+].
What is the InChIKey of disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate?
The InChIKey is CFAVNWSJYHONDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32NO12S.2Na/c1-3-34-22(29)7-5-4-6-10-26-21(28)12-16-11-15(2)36-20-13-17(8-9-18(16)20)37-25-24(38-39(31,32)33)23(30)19(27)14-35-25;;/h8-9,11,13-14,19,23-25,27,30H,2-7,10,12H2,1H3,(H,26,28)(H,31,32,33);;/q-1;2*+1/p-1.
What are the key properties of disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate?
disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate has a molecular weight of 615.57 g/mol, XLogP of -4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-[4-[2-[(6-ethoxy-6-oxohexyl)amino]-2-oxoethyl]-2-methylidenechromen-7-yl]oxy-4,5-dihydroxy-3,4,5,6-tetrahydro-2H-pyran-6-id-3-yl] sulfate is sourced from PubChem (CID 58526267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).