(7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane

C26H44O5 — CID 143236831

About (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane

(7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane (PubChem CID 143236831) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane.

Molecular Properties

• Compound Name: (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane
• PubChem CID: 143236831
• Molecular Formula: C26H44O5
• Molecular Weight: 436.63 g/mol
• Exact Mass: 436.32
• IUPAC Name: (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane
• SMILES: C.CC1CC2=CC(=O)CCC2(C)C2CCC3C(OC=O)CCC3C12.CCC.COC=O
• InChI: InChI=1S/C20H28O3.C3H8.C2H4O2.CH4/c1-12-9-13-10-14(22)7-8-20(13,2)17-5-3-15-16(19(12)17)4-6-18(15)23-11-21;1-3-2;1-4-2-3;/h10-12,15-19H,3-9H2,1-2H3;3H2,1-2H3;2H,1H3;1H4
• InChIKey: NIBKTYUGFLGVQH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane?

The IUPAC name of (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane (CID 143236831) is (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane.

What is the SMILES notation for (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane?

The canonical SMILES for (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane is C.CC1CC2=CC(=O)CCC2(C)C2CCC3C(OC=O)CCC3C12.CCC.COC=O.

What is the InChIKey of (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane?

The InChIKey is NIBKTYUGFLGVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3.C3H8.C2H4O2.CH4/c1-12-9-13-10-14(22)7-8-20(13,2)17-5-3-15-16(19(12)17)4-6-18(15)23-11-21;1-3-2;1-4-2-3;/h10-12,15-19H,3-9H2,1-2H3;3H2,1-2H3;2H,1H3;1H4.

What are the key properties of (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane?

(7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane has a molecular weight of 436.63 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7,10-dimethyl-3-oxo-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) formate;methane;methyl formate;propane is sourced from PubChem (CID 143236831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).