4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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

C50H75N3O7 — CID 138456430

About 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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-methoxy-N-methylanilino)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 138456430) has the molecular formula C50H75N3O7 and a molecular weight of 830.16 g/mol. Its IUPAC name is 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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-methoxy-N-methylanilino)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: 138456430
• Molecular Formula: C50H75N3O7
• Molecular Weight: 830.16 g/mol
• Exact Mass: 829.56
• IUPAC Name: 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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: COc1ccc(N(C)N(CCN(C)C)/C(=C\C=O)C23CC[C@]4(C)C(CCC5C6(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CCC54C)C2=C(C(C)C)C(=O)C3)cc1
• InChI: InChI=1S/C50H75N3O7/c1-32(2)42-36(55)30-50(39(22-29-54)53(28-27-51(10)11)52(12)33-14-16-34(59-13)17-15-33)26-25-48(8)35(43(42)50)18-19-38-47(7)23-21-40(60-41(56)31-45(3,4)44(57)58)46(5,6)37(47)20-24-49(38,48)9/h14-17,22,29,32,35,37-38,40H,18-21,23-28,30-31H2,1-13H3,(H,57,58)/b39-22-/t35?,37?,38?,40?,47?,48-,49?,50?/m1/s1
• InChIKey: PRWJWVMAOOIXQG-GBFBRHEPSA-N
• XLogP: 9.39
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.16
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxy-N-methylanilino)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-methoxy-N-methylanilino)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 138456430) is 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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-methoxy-N-methylanilino)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-methoxy-N-methylanilino)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 COc1ccc(N(C)N(CCN(C)C)/C(=C\C=O)C23CC[C@]4(C)C(CCC5C6(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C6CCC54C)C2=C(C(C)C)C(=O)C3)cc1.

What is the InChIKey of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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 PRWJWVMAOOIXQG-GBFBRHEPSA-N. The full InChI is InChI=1S/C50H75N3O7/c1-32(2)42-36(55)30-50(39(22-29-54)53(28-27-51(10)11)52(12)33-14-16-34(59-13)17-15-33)26-25-48(8)35(43(42)50)18-19-38-47(7)23-21-40(60-41(56)31-45(3,4)44(57)58)46(5,6)37(47)20-24-49(38,48)9/h14-17,22,29,32,35,37-38,40H,18-21,23-28,30-31H2,1-13H3,(H,57,58)/b39-22-/t35?,37?,38?,40?,47?,48-,49?,50?/m1/s1.

What are the key properties of 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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-methoxy-N-methylanilino)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 830.16 g/mol, XLogP of 9.39, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5aR)-3a-[(Z)-1-[2-(dimethylamino)ethyl-(4-methoxy-N-methylanilino)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 138456430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).