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

C25H36O4 — CID 168849670

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

butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate (PubChem CID 168849670) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate.

Molecular Properties

• Compound Name: butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate
• PubChem CID: 168849670
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate
• SMILES: CCCCOC(=O)OC1CCC2C3C(CC)Cc4cc(O)ccc4C3CCC12C
• InChI: InChI=1S/C25H36O4/c1-4-6-13-28-24(27)29-22-10-9-21-23-16(5-2)14-17-15-18(26)7-8-19(17)20(23)11-12-25(21,22)3/h7-8,15-16,20-23,26H,4-6,9-14H2,1-3H3
• InChIKey: YCKGTEDJVNZGQQ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate (CID 168849670) is butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate.

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

The canonical SMILES for butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate is CCCCOC(=O)OC1CCC2C3C(CC)Cc4cc(O)ccc4C3CCC12C.

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

The InChIKey is YCKGTEDJVNZGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-6-13-28-24(27)29-22-10-9-21-23-16(5-2)14-17-15-18(26)7-8-19(17)20(23)11-12-25(21,22)3/h7-8,15-16,20-23,26H,4-6,9-14H2,1-3H3.

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

butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate has a molecular weight of 400.56 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (7-ethyl-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) carbonate is sourced from PubChem (CID 168849670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).