5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C40H58O5 — CID 145280098

About 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid

5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 145280098) has the molecular formula C40H58O5 and a molecular weight of 618.90 g/mol. Its IUPAC name is 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 145280098
• Molecular Formula: C40H58O5
• Molecular Weight: 618.90 g/mol
• Exact Mass: 618.43
• IUPAC Name: 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(C6=CCC(C(=O)OC(C)(C)C)CC6)=CCC54C)C3CCC2(C(=O)O)CC1=O
• InChI: InChI=1S/C40H58O5/c1-23(2)32-29(41)22-40(35(43)44)21-17-28-26(33(32)40)14-15-31-38(28,8)20-18-30-37(6,7)27(16-19-39(30,31)9)24-10-12-25(13-11-24)34(42)45-36(3,4)5/h10,16,23,25-26,28,30-31H,11-15,17-22H2,1-9H3,(H,43,44)
• InChIKey: LANOFTMICKLAKI-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.90
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 145280098) is 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC(C)C1=C2C3CCC4C(C)(CCC5C(C)(C)C(C6=CCC(C(=O)OC(C)(C)C)CC6)=CCC54C)C3CCC2(C(=O)O)CC1=O.

What is the InChIKey of 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is LANOFTMICKLAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O5/c1-23(2)32-29(41)22-40(35(43)44)21-17-28-26(33(32)40)14-15-31-38(28,8)20-18-30-37(6,7)27(16-19-39(30,31)9)24-10-12-25(13-11-24)34(42)45-36(3,4)5/h10,16,23,25-26,28,30-31H,11-15,17-22H2,1-9H3,(H,43,44).

What are the key properties of 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 618.90 g/mol, XLogP of 9.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5b,8,8,11a-tetramethyl-9-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,11,11b,12,13,13a-dodecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 145280098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).