4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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

C50H73NO7 — CID 75583165

About 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 75583165) has the molecular formula C50H73NO7 and a molecular weight of 800.13 g/mol. Its IUPAC name is 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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: 75583165
• Molecular Formula: C50H73NO7
• Molecular Weight: 800.13 g/mol
• Exact Mass: 799.54
• IUPAC Name: 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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)C1CCC2(C(=O)NC3CC(C(=O)OCc4ccccc4)C3(C)C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C50H73NO7/c1-30(2)32-19-24-50(42(54)51-37-27-34(45(37,5)6)41(53)57-29-31-15-13-12-14-16-31)26-25-48(10)33(40(32)50)17-18-36-47(9)22-21-38(58-39(52)28-44(3,4)43(55)56)46(7,8)35(47)20-23-49(36,48)11/h12-16,32-38,40H,1,17-29H2,2-11H3,(H,51,54)(H,55,56)
• InChIKey: QWIDQFKZDCMPEE-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.13
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 75583165) is 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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)C1CCC2(C(=O)NC3CC(C(=O)OCc4ccccc4)C3(C)C)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 QWIDQFKZDCMPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H73NO7/c1-30(2)32-19-24-50(42(54)51-37-27-34(45(37,5)6)41(53)57-29-31-15-13-12-14-16-31)26-25-48(10)33(40(32)50)17-18-36-47(9)22-21-38(58-39(52)28-44(3,4)43(55)56)46(7,8)35(47)20-23-49(36,48)11/h12-16,32-38,40H,1,17-29H2,2-11H3,(H,51,54)(H,55,56).

What are the key properties of 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 800.13 g/mol, XLogP of 10.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[(2,2-dimethyl-3-phenylmethoxycarbonylcyclobutyl)carbamoyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-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 75583165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).