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)butanal;ethane;methanol;molecular hydrogen

C26H50O2 — CID 166075966

About 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)butanal;ethane;methanol;molecular hydrogen

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)butanal;ethane;methanol;molecular hydrogen (PubChem CID 166075966) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 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)butanal;ethane;methanol;molecular hydrogen.

Molecular Properties

• Compound Name: 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)butanal;ethane;methanol;molecular hydrogen
• PubChem CID: 166075966
• Molecular Formula: C26H50O2
• Molecular Weight: 394.68 g/mol
• Exact Mass: 394.38
• IUPAC Name: 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)butanal;ethane;methanol;molecular hydrogen
• SMILES: CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC=O)CCC12.CO.[H][H]
• InChI: InChI=1S/C23H38O.C2H6.CH4O.H2/c1-22-14-5-3-7-17(22)9-11-19-20-12-10-18(8-4-6-16-24)23(20,2)15-13-21(19)22;2*1-2;/h16-21H,3-15H2,1-2H3;1-2H3;2H,1H3;1H
• InChIKey: PNPQVKFQIZUKIH-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.68
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)butanal;ethane;methanol;molecular hydrogen?

The IUPAC name of 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)butanal;ethane;methanol;molecular hydrogen (CID 166075966) is 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)butanal;ethane;methanol;molecular hydrogen.

What is the SMILES notation for 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)butanal;ethane;methanol;molecular hydrogen?

The canonical SMILES for 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)butanal;ethane;methanol;molecular hydrogen is CC.CC12CCCCC1CCC1C2CCC2(C)C(CCCC=O)CCC12.CO.[H][H].

What is the InChIKey of 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)butanal;ethane;methanol;molecular hydrogen?

The InChIKey is PNPQVKFQIZUKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O.C2H6.CH4O.H2/c1-22-14-5-3-7-17(22)9-11-19-20-12-10-18(8-4-6-16-24)23(20,2)15-13-21(19)22;2*1-2;/h16-21H,3-15H2,1-2H3;1-2H3;2H,1H3;1H.

What are the key properties of 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)butanal;ethane;methanol;molecular hydrogen?

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)butanal;ethane;methanol;molecular hydrogen has a molecular weight of 394.68 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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)butanal;ethane;methanol;molecular hydrogen is sourced from PubChem (CID 166075966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).