4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid

C46H70N2O15S2 — CID 163528953

About 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid

4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid (PubChem CID 163528953) has the molecular formula C46H70N2O15S2 and a molecular weight of 955.20 g/mol. Its IUPAC name is 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid
• PubChem CID: 163528953
• Molecular Formula: C46H70N2O15S2
• Molecular Weight: 955.20 g/mol
• Exact Mass: 954.42
• IUPAC Name: 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid
• SMILES: COCCOCCOCCN(CCOCCOCCOC)C1=CC2OC(C(C)(C)C)=CC(/C=C/C=C3\N(CCCS(=O)(=O)O)C4C=CC(S(=O)(=O)O)=CC4C3(C)CCCC(=O)O)=C2C=C1
• InChI: InChI=1S/C46H70N2O15S2/c1-45(2,3)43-32-35(38-15-13-36(33-41(38)63-43)47(19-21-59-27-29-61-25-23-57-5)20-22-60-28-30-62-26-24-58-6)10-7-11-42-46(4,17-8-12-44(49)50)39-34-37(65(54,55)56)14-16-40(39)48(42)18-9-31-64(51,52)53/h7,10-11,13-16,32-34,39-41H,8-9,12,17-31H2,1-6H3,(H,49,50)(H,51,52,53)(H,54,55,56)/b10-7+,42-11-
• InChIKey: GSVGDERSROKUDJ-YSWAVLPJSA-N
• XLogP: 5.35
• TPSA: 217.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.20
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid?

The IUPAC name of 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid (CID 163528953) is 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid.

What is the SMILES notation for 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid?

The canonical SMILES for 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid is COCCOCCOCCN(CCOCCOCCOC)C1=CC2OC(C(C)(C)C)=CC(/C=C/C=C3\N(CCCS(=O)(=O)O)C4C=CC(S(=O)(=O)O)=CC4C3(C)CCCC(=O)O)=C2C=C1.

What is the InChIKey of 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid?

The InChIKey is GSVGDERSROKUDJ-YSWAVLPJSA-N. The full InChI is InChI=1S/C46H70N2O15S2/c1-45(2,3)43-32-35(38-15-13-36(33-41(38)63-43)47(19-21-59-27-29-61-25-23-57-5)20-22-60-28-30-62-26-24-58-6)10-7-11-42-46(4,17-8-12-44(49)50)39-34-37(65(54,55)56)14-16-40(39)48(42)18-9-31-64(51,52)53/h7,10-11,13-16,32-34,39-41H,8-9,12,17-31H2,1-6H3,(H,49,50)(H,51,52,53)(H,54,55,56)/b10-7+,42-11-.

What are the key properties of 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid?

4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid has a molecular weight of 955.20 g/mol, XLogP of 5.35, 30 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]-2-tert-butyl-8aH-chromen-4-yl]prop-2-enylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)-3a,7a-dihydroindol-3-yl]butanoic acid is sourced from PubChem (CID 163528953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).