4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C49H78ClN3O5 — CID 123949293

About 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 123949293) has the molecular formula C49H78ClN3O5 and a molecular weight of 824.63 g/mol. Its IUPAC name is 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 123949293
• Molecular Formula: C49H78ClN3O5
• Molecular Weight: 824.63 g/mol
• Exact Mass: 823.56
• IUPAC Name: 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C/C(CC(=O)NC2C=CC(Cl)CC2)=N/CCN(C)C)CC1
• InChI: InChI=1S/C49H78ClN3O5/c1-31(2)35-18-23-49(29-34(51-26-27-53(10)11)28-40(54)52-33-14-12-32(50)13-15-33)25-24-47(8)36(42(35)49)16-17-38-46(7)21-20-39(58-41(55)30-44(3,4)43(56)57)45(5,6)37(46)19-22-48(38,47)9/h12,14,31-33,36-39H,13,15-30H2,1-11H3,(H,52,54)(H,56,57)/b51-34+
• InChIKey: SSVRESGKHFQTTM-GLWWXOLDSA-N
• XLogP: 10.43
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.63
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 123949293) is 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C/C(CC(=O)NC2C=CC(Cl)CC2)=N/CCN(C)C)CC1.

What is the InChIKey of 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is SSVRESGKHFQTTM-GLWWXOLDSA-N. The full InChI is InChI=1S/C49H78ClN3O5/c1-31(2)35-18-23-49(29-34(51-26-27-53(10)11)28-40(54)52-33-14-12-32(50)13-15-33)25-24-47(8)36(42(35)49)16-17-38-46(7)21-20-39(58-41(55)30-44(3,4)43(56)57)45(5,6)37(46)19-22-48(38,47)9/h12,14,31-33,36-39H,13,15-30H2,1-11H3,(H,52,54)(H,56,57)/b51-34+.

What are the key properties of 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 824.63 g/mol, XLogP of 10.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3a-[4-[(4-chlorocyclohex-2-en-1-yl)amino]-2-[2-(dimethylamino)ethylimino]-4-oxobutyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 123949293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).