[(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate

C47H66Cl2N4O5 — CID 138456481

About [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate

[(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate (PubChem CID 138456481) has the molecular formula C47H66Cl2N4O5 and a molecular weight of 837.97 g/mol. Its IUPAC name is [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 138456481
• Molecular Formula: C47H66Cl2N4O5
• Molecular Weight: 837.97 g/mol
• Exact Mass: 836.44
• IUPAC Name: [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate
• SMILES: CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C=O)C(C)(C)C5CCC4(C)[C@]3(C)CCC2(c2c(Cl)c(=O)n(-c3ccc(Cl)cn3)n2CCN(C)C)CC1=O
• InChI: InChI=1S/C47H66Cl2N4O5/c1-28(2)37-31(55)24-47(40-39(49)41(57)53(52(40)23-22-51(10)11)35-15-12-29(48)26-50-35)21-20-45(8)30(38(37)47)13-14-33-44(7)18-17-34(58-36(56)25-42(3,4)27-54)43(5,6)32(44)16-19-46(33,45)9/h12,15,26-28,30,32-34H,13-14,16-25H2,1-11H3/t30?,32?,33?,34?,44?,45-,46?,47?/m1/s1
• InChIKey: VTGLYQFWZMLZQU-QWFUZPLCSA-N
• XLogP: 9.66
• TPSA: 103.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.97
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate?

The IUPAC name of [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate (CID 138456481) is [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate.

What is the SMILES notation for [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate?

The canonical SMILES for [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate is CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C=O)C(C)(C)C5CCC4(C)[C@]3(C)CCC2(c2c(Cl)c(=O)n(-c3ccc(Cl)cn3)n2CCN(C)C)CC1=O.

What is the InChIKey of [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate?

The InChIKey is VTGLYQFWZMLZQU-QWFUZPLCSA-N. The full InChI is InChI=1S/C47H66Cl2N4O5/c1-28(2)37-31(55)24-47(40-39(49)41(57)53(52(40)23-22-51(10)11)35-15-12-29(48)26-50-35)21-20-45(8)30(38(37)47)13-14-33-44(7)18-17-34(58-36(56)25-42(3,4)27-54)43(5,6)32(44)16-19-46(33,45)9/h12,15,26-28,30,32-34H,13-14,16-25H2,1-11H3/t30?,32?,33?,34?,44?,45-,46?,47?/m1/s1.

What are the key properties of [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate?

[(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 837.97 g/mol, XLogP of 9.66, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aR)-3a-[4-chloro-1-(5-chloro-2-pyridinyl)-2-[2-(dimethylamino)ethyl]-5-oxopyrazol-3-yl]-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] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 138456481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).