N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

C50H77N3O6 — CID 89234208

About N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide

N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 89234208) has the molecular formula C50H77N3O6 and a molecular weight of 816.18 g/mol. Its IUPAC name is N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 89234208
• Molecular Formula: C50H77N3O6
• Molecular Weight: 816.18 g/mol
• Exact Mass: 815.58
• IUPAC Name: N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide
• SMILES: C=C/C(=C\C(=C/C)C(=O)NCC1CCC(OCCCN2CCOCC2)=C(C=O)C1)CNC(=O)C12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2
• InChI: InChI=1S/C50H77N3O6/c1-7-34(29-36(8-2)45(56)51-32-35-12-14-41(37(30-35)33-54)59-26-10-23-53-24-27-58-28-25-53)31-52-46(57)50-19-9-11-40(50)38-13-15-43-48(5,39(38)16-22-50)20-17-42-47(3,4)44(55)18-21-49(42,43)6/h7-8,29,33,35,38-40,42-44,55H,1,9-28,30-32H2,2-6H3,(H,51,56)(H,52,57)/b34-29+,36-8+
• InChIKey: GKZHEMGCXCBPNB-DUQCWGASSA-N
• XLogP: 8.10
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.18
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide (CID 89234208) is N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is C=C/C(=C\C(=C/C)C(=O)NCC1CCC(OCCCN2CCOCC2)=C(C=O)C1)CNC(=O)C12CCCC1C1CCC3C(C)(CCC4C(C)(C)C(O)CCC43C)C1CC2.

What is the InChIKey of N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is GKZHEMGCXCBPNB-DUQCWGASSA-N. The full InChI is InChI=1S/C50H77N3O6/c1-7-34(29-36(8-2)45(56)51-32-35-12-14-41(37(30-35)33-54)59-26-10-23-53-24-27-58-28-25-53)31-52-46(57)50-19-9-11-40(50)38-13-15-43-48(5,39(38)16-22-50)20-17-42-47(3,4)44(55)18-21-49(42,43)6/h7-8,29,33,35,38-40,42-44,55H,1,9-28,30-32H2,2-6H3,(H,51,56)(H,52,57)/b34-29+,36-8+.

What are the key properties of N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide?

N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 816.18 g/mol, XLogP of 8.10, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4E)-2-ethenyl-4-[[3-formyl-4-(3-morpholin-4-ylpropoxy)cyclohex-3-en-1-yl]methylcarbamoyl]hexa-2,4-dienyl]-9-hydroxy-5b,8,8,11a-tetramethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 89234208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).