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

C36H50O — CID 145081980

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

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 (PubChem CID 145081980) has the molecular formula C36H50O and a molecular weight of 498.80 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.

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
• PubChem CID: 145081980
• Molecular Formula: C36H50O
• Molecular Weight: 498.80 g/mol
• Exact Mass: 498.39
• 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
• SMILES: Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(C)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)cc1
• InChI: InChI=1S/C36H50O/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/h9-12,16,22,25,27,29-30H,13-15,17-21H2,1-8H3
• InChIKey: IONPFVAAHHUJQV-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.80
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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?

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 (CID 145081980) 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.

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?

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 is Cc1ccc(C2=CCC3(C)C(CCC4(C)C5CCC6(C)CC(=O)C(C(C)C)=C6C5CCC43)C2(C)C)cc1.

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?

The InChIKey is IONPFVAAHHUJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O/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/h9-12,16,22,25,27,29-30H,13-15,17-21H2,1-8H3.

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?

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 has a molecular weight of 498.80 g/mol, XLogP of 9.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 145081980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).