2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate

C26H44O4S — CID 556214

About 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate

2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate (PubChem CID 556214) has the molecular formula C26H44O4S and a molecular weight of 452.70 g/mol. Its IUPAC name is 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate.

Molecular Properties

• Compound Name: 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate
• PubChem CID: 556214
• Molecular Formula: C26H44O4S
• Molecular Weight: 452.70 g/mol
• Exact Mass: 452.30
• IUPAC Name: 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate
• SMILES: CC(COS(C)(=O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
• InChI: InChI=1S/C26H44O4S/c1-17(16-30-31(7,28)29)18-10-14-26(6)20-8-9-21-23(2,3)22(27)12-13-24(21,4)19(20)11-15-25(18,26)5/h17-18,21-22,27H,8-16H2,1-7H3
• InChIKey: PYUOUYDEABIRPR-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate?

The IUPAC name of 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate (CID 556214) is 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate.

What is the SMILES notation for 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate?

The canonical SMILES for 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate is CC(COS(C)(=O)=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3.

What is the InChIKey of 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate?

The InChIKey is PYUOUYDEABIRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O4S/c1-17(16-30-31(7,28)29)18-10-14-26(6)20-8-9-21-23(2,3)22(27)12-13-24(21,4)19(20)11-15-25(18,26)5/h17-18,21-22,27H,8-16H2,1-7H3.

What are the key properties of 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate?

2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate has a molecular weight of 452.70 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl methanesulfonate is sourced from PubChem (CID 556214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).