[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate

C36H35NO6S — CID 3542630

About [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate

[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate (PubChem CID 3542630) has the molecular formula C36H35NO6S and a molecular weight of 609.74 g/mol. Its IUPAC name is [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate.

Molecular Properties

• Compound Name: [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
• PubChem CID: 3542630
• Molecular Formula: C36H35NO6S
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.22
• IUPAC Name: [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)COC(=O)CSc1c2ccccc2nc2ccccc12
• InChI: InChI=1S/C36H35NO6S/c1-34-15-13-22(38)17-21(34)11-12-23-26-14-16-36(42,35(26,2)18-29(39)32(23)34)30(40)19-43-31(41)20-44-33-24-7-3-5-9-27(24)37-28-10-6-4-8-25(28)33/h3-10,13,15,17,23,26,32,42H,11-12,14,16,18-20H2,1-2H3
• InChIKey: ZFMUTZBQQQAMIW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate?

The IUPAC name of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate (CID 3542630) is [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate.

What is the SMILES notation for [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate?

The canonical SMILES for [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate is CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)COC(=O)CSc1c2ccccc2nc2ccccc12.

What is the InChIKey of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate?

The InChIKey is ZFMUTZBQQQAMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35NO6S/c1-34-15-13-22(38)17-21(34)11-12-23-26-14-16-36(42,35(26,2)18-29(39)32(23)34)30(40)19-43-31(41)20-44-33-24-7-3-5-9-27(24)37-28-10-6-4-8-25(28)33/h3-10,13,15,17,23,26,32,42H,11-12,14,16,18-20H2,1-2H3.

What are the key properties of [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate?

[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate has a molecular weight of 609.74 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acridin-9-ylsulfanylacetate is sourced from PubChem (CID 3542630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).