[3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

C43H58ClFN2O5 — CID 138456268

About [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate

[3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (PubChem CID 138456268) has the molecular formula C43H58ClFN2O5 and a molecular weight of 737.40 g/mol. Its IUPAC name is [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• PubChem CID: 138456268
• Molecular Formula: C43H58ClFN2O5
• Molecular Weight: 737.40 g/mol
• Exact Mass: 736.40
• IUPAC Name: [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate
• SMILES: C=N/N=C(\OCCC12CCC3C(CCC4C3(C)CCC3C(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C1=C(C(C)C)C(=O)C2)c1ccc(Cl)cc1F
• InChI: InChI=1S/C43H58ClFN2O5/c1-25(2)37-33(49)22-43(19-20-51-39(47-46-8)29-10-9-27(44)21-32(29)45)18-14-31-28(38(37)43)11-12-35-41(6)17-15-34(52-36(50)23-40(4,5)24-48)26(3)30(41)13-16-42(31,35)7/h9-10,21,24-26,28,30-31,34-35H,8,11-20,22-23H2,1-7H3/b47-39-
• InChIKey: FGRHTPFSEXMKKY-MIYFWIETSA-N
• XLogP: 9.98
• TPSA: 94.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.40
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The IUPAC name of [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate (CID 138456268) is [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate.

What is the SMILES notation for [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The canonical SMILES for [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is C=N/N=C(\OCCC12CCC3C(CCC4C3(C)CCC3C(C)C(OC(=O)CC(C)(C)C=O)CCC34C)C1=C(C(C)C)C(=O)C2)c1ccc(Cl)cc1F.

What is the InChIKey of [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

The InChIKey is FGRHTPFSEXMKKY-MIYFWIETSA-N. The full InChI is InChI=1S/C43H58ClFN2O5/c1-25(2)37-33(49)22-43(19-20-51-39(47-46-8)29-10-9-27(44)21-32(29)45)18-14-31-28(38(37)43)11-12-35-41(6)17-15-34(52-36(50)23-40(4,5)24-48)26(3)30(41)13-16-42(31,35)7/h9-10,21,24-26,28,30-31,34-35H,8,11-20,22-23H2,1-7H3/b47-39-.

What are the key properties of [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate?

[3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate has a molecular weight of 737.40 g/mol, XLogP of 9.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-[2-[(Z)-C-(4-chloro-2-fluorophenyl)-N-(methylideneamino)carbonimidoyl]oxyethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-3H-cyclopenta[a]chrysen-9-yl] 3,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 138456268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).