4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C40H67NO4 — CID 126758173

About 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 126758173) has the molecular formula C40H67NO4 and a molecular weight of 625.98 g/mol. Its IUPAC name is 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 126758173
• Molecular Formula: C40H67NO4
• Molecular Weight: 625.98 g/mol
• Exact Mass: 625.51
• IUPAC Name: 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(CCNCCC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C40H67NO4/c1-11-23-41-24-22-40-19-14-27(26(2)3)33(40)28-12-13-30-37(8)17-16-31(45-32(42)25-35(4,5)34(43)44)36(6,7)29(37)15-18-39(30,10)38(28,9)20-21-40/h27-31,33,41H,2,11-25H2,1,3-10H3,(H,43,44)/t27-,28+,29?,30?,31-,33+,37-,38+,39+,40+/m0/s1
• InChIKey: NVIGPGHJELXJFF-YSKGTMLLSA-N
• XLogP: 9.45
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.98
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 126758173) is 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is C=C(C)[C@@H]1CC[C@]2(CCNCCC)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is NVIGPGHJELXJFF-YSKGTMLLSA-N. The full InChI is InChI=1S/C40H67NO4/c1-11-23-41-24-22-40-19-14-27(26(2)3)33(40)28-12-13-30-37(8)17-16-31(45-32(42)25-35(4,5)34(43)44)36(6,7)29(37)15-18-39(30,10)38(28,9)20-21-40/h27-31,33,41H,2,11-25H2,1,3-10H3,(H,43,44)/t27-,28+,29?,30?,31-,33+,37-,38+,39+,40+/m0/s1.

What are the key properties of 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 625.98 g/mol, XLogP of 9.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3aR,5aR,5bR,9S,11aR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(propylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 126758173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).