(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate

C25H30O4S — CID 4028411

About (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate (PubChem CID 4028411) has the molecular formula C25H30O4S and a molecular weight of 426.58 g/mol. Its IUPAC name is (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
• PubChem CID: 4028411
• Molecular Formula: C25H30O4S
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.19
• IUPAC Name: (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OC2CCC3C4CCc5cc(O)ccc5C4CCC23C)cc1
• InChI: InChI=1S/C25H30O4S/c1-16-3-7-19(8-4-16)30(27,28)29-24-12-11-23-22-9-5-17-15-18(26)6-10-20(17)21(22)13-14-25(23,24)2/h3-4,6-8,10,15,21-24,26H,5,9,11-14H2,1-2H3
• InChIKey: FKBGHOIYIHEXNW-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate?

The IUPAC name of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate (CID 4028411) is (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate.

What is the SMILES notation for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate?

The canonical SMILES for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCC3C4CCc5cc(O)ccc5C4CCC23C)cc1.

What is the InChIKey of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate?

The InChIKey is FKBGHOIYIHEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O4S/c1-16-3-7-19(8-4-16)30(27,28)29-24-12-11-23-22-9-5-17-15-18(26)6-10-20(17)21(22)13-14-25(23,24)2/h3-4,6-8,10,15,21-24,26H,5,9,11-14H2,1-2H3.

What are the key properties of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate?

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate has a molecular weight of 426.58 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4028411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).