8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one

C34H40O5S — CID 143830162

About 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one

8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one (PubChem CID 143830162) has the molecular formula C34H40O5S and a molecular weight of 560.76 g/mol. Its IUPAC name is 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one.

Molecular Properties

• Compound Name: 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
• PubChem CID: 143830162
• Molecular Formula: C34H40O5S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.26
• IUPAC Name: 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one
• SMILES: CC1(CC(=O)COc2ccc(OCc3ccccc3)cc2)CCC2C(CCC3=CC(=O)C=CC32C)C1CCSO
• InChI: InChI=1S/C34H40O5S/c1-33(21-27(36)23-39-29-11-9-28(10-12-29)38-22-24-6-4-3-5-7-24)17-15-32-30(31(33)16-19-40-37)13-8-25-20-26(35)14-18-34(25,32)2/h3-7,9-12,14,18,20,30-32,37H,8,13,15-17,19,21-23H2,1-2H3
• InChIKey: ISHMIRVAGFKFMJ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?

The IUPAC name of 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one (CID 143830162) is 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one.

What is the SMILES notation for 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?

The canonical SMILES for 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one is CC1(CC(=O)COc2ccc(OCc3ccccc3)cc2)CCC2C(CCC3=CC(=O)C=CC32C)C1CCSO.

What is the InChIKey of 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?

The InChIKey is ISHMIRVAGFKFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O5S/c1-33(21-27(36)23-39-29-11-9-28(10-12-29)38-22-24-6-4-3-5-7-24)17-15-32-30(31(33)16-19-40-37)13-8-25-20-26(35)14-18-34(25,32)2/h3-7,9-12,14,18,20,30-32,37H,8,13,15-17,19,21-23H2,1-2H3.

What are the key properties of 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one?

8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one has a molecular weight of 560.76 g/mol, XLogP of 7.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-hydroxysulfanylethyl)-4a,7-dimethyl-7-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]-5,6,8,8a,9,10-hexahydro-4bH-phenanthren-2-one is sourced from PubChem (CID 143830162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).