4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

C50H76FN3O6 — CID 138456189

About 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid

4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 138456189) has the molecular formula C50H76FN3O6 and a molecular weight of 834.17 g/mol. Its IUPAC name is 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 138456189
• Molecular Formula: C50H76FN3O6
• Molecular Weight: 834.17 g/mol
• Exact Mass: 833.57
• IUPAC Name: 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[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)[C@]3(C)CCC2(/C(=C/C=O)N(CCN(C)C)N(C)C2=CCC(C)(F)C=C2)CC1=O
• InChI: InChI=1S/C50H76FN3O6/c1-32(2)41-35(56)30-50(38(20-29-55)54(28-27-52(11)12)53(13)33-16-21-46(7,51)22-17-33)26-25-48(9)34(42(41)50)14-15-37-47(8)23-19-39(60-40(57)31-44(3,4)43(58)59)45(5,6)36(47)18-24-49(37,48)10/h16-17,20-21,29,32,34,36-37,39H,14-15,18-19,22-28,30-31H2,1-13H3,(H,58,59)/b38-20-/t34?,36?,37?,39?,46?,47?,48-,49?,50?/m1/s1
• InChIKey: IVRDVXUGLDGPSB-FUXXWHRASA-N
• XLogP: 9.74
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.17
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid (CID 138456189) is 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[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)[C@]3(C)CCC2(/C(=C/C=O)N(CCN(C)C)N(C)C2=CCC(C)(F)C=C2)CC1=O.

What is the InChIKey of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is IVRDVXUGLDGPSB-FUXXWHRASA-N. The full InChI is InChI=1S/C50H76FN3O6/c1-32(2)41-35(56)30-50(38(20-29-55)54(28-27-52(11)12)53(13)33-16-21-46(7,51)22-17-33)26-25-48(9)34(42(41)50)14-15-37-47(8)23-19-39(60-40(57)31-44(3,4)43(58)59)45(5,6)36(47)18-24-49(37,48)10/h16-17,20-21,29,32,34,36-37,39H,14-15,18-19,22-28,30-31H2,1-13H3,(H,58,59)/b38-20-/t34?,36?,37?,39?,46?,47?,48-,49?,50?/m1/s1.

What are the key properties of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid?

4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 834.17 g/mol, XLogP of 9.74, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-[(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-methylamino]amino]-3-oxoprop-1-enyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 138456189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).