[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate

C45H76O4 — CID 11456675

About [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate

[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate (PubChem CID 11456675) has the molecular formula C45H76O4 and a molecular weight of 681.10 g/mol. Its IUPAC name is [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate.

Molecular Properties

• Compound Name: [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate
• PubChem CID: 11456675
• Molecular Formula: C45H76O4
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.57
• IUPAC Name: [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate
• SMILES: CCCCCCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)=O)CC[C@]4(C)CC[C@]23C)C1(C)C
• InChI: InChI=1S/C45H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-33(47)31-39(48)49-38-25-27-43(6)36(41(38,3)4)24-28-45(8)37(43)22-21-35-40-34(32(2)46)23-26-42(40,5)29-30-44(35,45)7/h34-38,40H,9-31H2,1-8H3/t34?,35?,36?,37?,38-,40?,42+,43-,44+,45+/m0/s1
• InChIKey: VLLIRBTWMGPOAA-ULVMEEQJSA-N
• XLogP: 12.25
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.10
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate?

The IUPAC name of [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate (CID 11456675) is [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate.

What is the SMILES notation for [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate?

The canonical SMILES for [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate is CCCCCCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)=O)CC[C@]4(C)CC[C@]23C)C1(C)C.

What is the InChIKey of [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate?

The InChIKey is VLLIRBTWMGPOAA-ULVMEEQJSA-N. The full InChI is InChI=1S/C45H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-33(47)31-39(48)49-38-25-27-43(6)36(41(38,3)4)24-28-45(8)37(43)22-21-35-40-34(32(2)46)23-26-42(40,5)29-30-44(35,45)7/h34-38,40H,9-31H2,1-8H3/t34?,35?,36?,37?,38-,40?,42+,43-,44+,45+/m0/s1.

What are the key properties of [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate?

[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate has a molecular weight of 681.10 g/mol, XLogP of 12.25, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] 3-oxohexadecanoate is sourced from PubChem (CID 11456675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).