2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid

C26H46O4S — CID 144786840

About 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid

2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid (PubChem CID 144786840) has the molecular formula C26H46O4S and a molecular weight of 454.72 g/mol. Its IUPAC name is 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid
• PubChem CID: 144786840
• Molecular Formula: C26H46O4S
• Molecular Weight: 454.72 g/mol
• Exact Mass: 454.31
• IUPAC Name: 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid
• SMILES: CC(CCCOCCS(=O)(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C26H46O4S/c1-19(7-6-16-30-17-18-31(27,28)29)22-11-12-23-21-10-9-20-8-4-5-14-25(20,2)24(21)13-15-26(22,23)3/h19-24H,4-18H2,1-3H3,(H,27,28,29)
• InChIKey: TZMGYQXJPZXAJV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.72
LogP ≤ 5	6.36
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid?

The IUPAC name of 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid (CID 144786840) is 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid.

What is the SMILES notation for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid?

The canonical SMILES for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid is CC(CCCOCCS(=O)(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C.

What is the InChIKey of 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid?

The InChIKey is TZMGYQXJPZXAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4S/c1-19(7-6-16-30-17-18-31(27,28)29)22-11-12-23-21-10-9-20-8-4-5-14-25(20,2)24(21)13-15-26(22,23)3/h19-24H,4-18H2,1-3H3,(H,27,28,29).

What are the key properties of 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid?

2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid has a molecular weight of 454.72 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentoxy]ethanesulfonic acid is sourced from PubChem (CID 144786840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).