3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid

C37H52O3 — CID 145081979

About 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid

3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid (PubChem CID 145081979) has the molecular formula C37H52O3 and a molecular weight of 544.82 g/mol. Its IUPAC name is 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid.

Molecular Properties

• Compound Name: 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid
• PubChem CID: 145081979
• Molecular Formula: C37H52O3
• Molecular Weight: 544.82 g/mol
• Exact Mass: 544.39
• IUPAC Name: 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid
• SMILES: Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(C)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)cc1.O=CO
• InChI: InChI=1S/C36H50O.CH2O2/c1-22(2)31-28(37)21-34(6)18-15-27-25(32(31)34)13-14-30-35(27,7)20-17-29-33(4,5)26(16-19-36(29,30)8)24-11-9-23(3)10-12-24;2-1-3/h9-12,16,22,25,27,29-30H,13-15,17-21H2,1-8H3;1H,(H,2,3)
• InChIKey: FODDMRVHKPLYHX-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.82
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid?

The IUPAC name of 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid (CID 145081979) is 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid.

What is the SMILES notation for 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid?

The canonical SMILES for 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid is Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(C)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)cc1.O=CO.

What is the InChIKey of 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid?

The InChIKey is FODDMRVHKPLYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O.CH2O2/c1-22(2)31-28(37)21-34(6)18-15-27-25(32(31)34)13-14-30-35(27,7)20-17-29-33(4,5)26(16-19-36(29,30)8)24-11-9-23(3)10-12-24;2-1-3/h9-12,16,22,25,27,29-30H,13-15,17-21H2,1-8H3;1H,(H,2,3).

What are the key properties of 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid?

3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid has a molecular weight of 544.82 g/mol, XLogP of 9.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3a,5b,8,8,11a-pentamethyl-9-(4-methylphenyl)-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysen-2-one;formic acid is sourced from PubChem (CID 145081979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).