2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid

C32H54O4S — CID 123606636

About 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid

2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid (PubChem CID 123606636) has the molecular formula C32H54O4S and a molecular weight of 534.85 g/mol. Its IUPAC name is 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid
• PubChem CID: 123606636
• Molecular Formula: C32H54O4S
• Molecular Weight: 534.85 g/mol
• Exact Mass: 534.37
• IUPAC Name: 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCS(=O)CC(=O)O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C32H54O4S/c1-22(2)8-6-9-23(3)27-12-13-28-26-11-10-24-20-25(36-18-7-19-37(35)21-30(33)34)14-16-31(24,4)29(26)15-17-32(27,28)5/h10,22-23,25-29H,6-9,11-21H2,1-5H3,(H,33,34)
• InChIKey: NDZGYWSLWKKQIO-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.85
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid?

The IUPAC name of 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid (CID 123606636) is 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid.

What is the SMILES notation for 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid?

The canonical SMILES for 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid is CC(C)CCCC(C)C1CCC2C3CC=C4CC(OCCCS(=O)CC(=O)O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid?

The InChIKey is NDZGYWSLWKKQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O4S/c1-22(2)8-6-9-23(3)27-12-13-28-26-11-10-24-20-25(36-18-7-19-37(35)21-30(33)34)14-16-31(24,4)29(26)15-17-32(27,28)5/h10,22-23,25-29H,6-9,11-21H2,1-5H3,(H,33,34).

What are the key properties of 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid?

2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid has a molecular weight of 534.85 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propylsulfinyl]acetic acid is sourced from PubChem (CID 123606636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).