5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one

C28H42O4 — CID 75579031

About 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one

5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one (PubChem CID 75579031) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one.

Molecular Properties

• Compound Name: 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
• PubChem CID: 75579031
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one
• SMILES: CCOC1OC(=O)CC1C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H42O4/c1-7-31-24-17(16-23(30)32-24)18-10-14-28(6)20-8-9-21-25(2,3)22(29)12-13-26(21,4)19(20)11-15-27(18,28)5/h8,17-19,21,24H,7,9-16H2,1-6H3
• InChIKey: NESJGVUWBFZDSX-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one?

The IUPAC name of 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one (CID 75579031) is 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one.

What is the SMILES notation for 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one?

The canonical SMILES for 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one is CCOC1OC(=O)CC1C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C.

What is the InChIKey of 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one?

The InChIKey is NESJGVUWBFZDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c1-7-31-24-17(16-23(30)32-24)18-10-14-28(6)20-8-9-21-25(2,3)22(29)12-13-26(21,4)19(20)11-15-27(18,28)5/h8,17-19,21,24H,7,9-16H2,1-6H3.

What are the key properties of 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one?

5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one has a molecular weight of 442.64 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-4-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxolan-2-one is sourced from PubChem (CID 75579031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).