3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C49H81NO7 — CID 123667428

About 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 123667428) has the molecular formula C49H81NO7 and a molecular weight of 796.19 g/mol. Its IUPAC name is 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• PubChem CID: 123667428
• Molecular Formula: C49H81NO7
• Molecular Weight: 796.19 g/mol
• Exact Mass: 795.60
• IUPAC Name: 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid
• SMILES: COCCOCCCCCCCNC(=O)C12CCC(C3(C)CC3)C1C1CCC3C4(C)CCC(OC(=O)C5CC(C(=O)O)C5(C)C)C(C)(C)C4CCC3(C)C1(C)CC2
• InChI: InChI=1S/C49H81NO7/c1-43(2)34(40(51)52)31-35(43)41(53)57-38-19-20-46(6)36(44(38,3)4)18-21-48(8)37(46)16-15-33-39-32(45(5)23-24-45)17-22-49(39,26-25-47(33,48)7)42(54)50-27-13-11-10-12-14-28-56-30-29-55-9/h32-39H,10-31H2,1-9H3,(H,50,54)(H,51,52)
• InChIKey: VLESBIQOAZZSDE-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.19
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 123667428) is 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is COCCOCCCCCCCNC(=O)C12CCC(C3(C)CC3)C1C1CCC3C4(C)CCC(OC(=O)C5CC(C(=O)O)C5(C)C)C(C)(C)C4CCC3(C)C1(C)CC2.

What is the InChIKey of 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

The InChIKey is VLESBIQOAZZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H81NO7/c1-43(2)34(40(51)52)31-35(43)41(53)57-38-19-20-46(6)36(44(38,3)4)18-21-48(8)37(46)16-15-33-39-32(45(5)23-24-45)17-22-49(39,26-25-47(33,48)7)42(54)50-27-13-11-10-12-14-28-56-30-29-55-9/h32-39H,10-31H2,1-9H3,(H,50,54)(H,51,52).

What are the key properties of 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid?

3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 796.19 g/mol, XLogP of 10.26, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3a-[7-(2-methoxyethoxy)heptylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 123667428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).