3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

C53H64N4O13S — CID 123618364

About 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 123618364) has the molecular formula C53H64N4O13S and a molecular weight of 997.18 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• PubChem CID: 123618364
• Molecular Formula: C53H64N4O13S
• Molecular Weight: 997.18 g/mol
• Exact Mass: 996.42
• IUPAC Name: 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCNC(=O)CO/N=C2/C=C3CCC4C(C(O)CC5(C)C4CCC5(O)C(=O)CO)C3(C)CC2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12
• InChI: InChI=1S/C53H64N4O13S/c1-32-26-34(27-33(2)48(32)70-50(63)46-38-10-5-7-12-41(38)57(22-9-25-71(65,66)67)42-13-8-6-11-39(42)46)49(62)55-21-24-68-23-20-54-45(61)31-69-56-36-16-18-51(3)35(28-36)14-15-37-40-17-19-53(64,44(60)30-58)52(40,4)29-43(59)47(37)51/h5-8,10-13,26-28,37,40,43,47,58-59,64H,9,14-25,29-31H2,1-4H3,(H2-,54,55,61,62,65,66,67)/b56-36+
• InChIKey: KUSIOYANPQBGRM-IADOOLQJSA-N
• XLogP: 4.51
• TPSA: 254.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.18
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The IUPAC name of 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate (CID 123618364) is 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The canonical SMILES for 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCNC(=O)CO/N=C2/C=C3CCC4C(C(O)CC5(C)C4CCC5(O)C(=O)CO)C3(C)CC2)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)[O-])c2ccccc12.

What is the InChIKey of 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

The InChIKey is KUSIOYANPQBGRM-IADOOLQJSA-N. The full InChI is InChI=1S/C53H64N4O13S/c1-32-26-34(27-33(2)48(32)70-50(63)46-38-10-5-7-12-41(38)57(22-9-25-71(65,66)67)42-13-8-6-11-39(42)46)49(62)55-21-24-68-23-20-54-45(61)31-69-56-36-16-18-51(3)35(28-36)14-15-37-40-17-19-53(64,44(60)30-58)52(40,4)29-43(59)47(37)51/h5-8,10-13,26-28,37,40,43,47,58-59,64H,9,14-25,29-31H2,1-4H3,(H2-,54,55,61,62,65,66,67)/b56-36+.

What are the key properties of 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate?

3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 997.18 g/mol, XLogP of 4.51, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[2-[2-[[2-[(E)-[11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 123618364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).