N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide

C29H45NO4 — CID 91466507

About N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide

N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide (PubChem CID 91466507) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide.

Molecular Properties

• Compound Name: N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide
• PubChem CID: 91466507
• Molecular Formula: C29H45NO4
• Molecular Weight: 471.68 g/mol
• Exact Mass: 471.33
• IUPAC Name: N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CCC23)CC(O)(ON(CC(CC)CC)C(C)=O)C[C@@H]1O
• InChI: InChI=1S/C29H45NO4/c1-7-22(8-2)19-30(21(5)31)34-29(33)17-24(20(4)27(32)18-29)13-12-23-11-10-16-28(6)25(9-3)14-15-26(23)28/h12-14,22,26-27,32-33H,4,7-11,15-19H2,1-3,5-6H3/t26?,27-,28+,29?/m0/s1
• InChIKey: OVYXUYXSJOVGTA-KSDCQUHYSA-N
• XLogP: 6.00
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.68
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide?

The IUPAC name of N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide (CID 91466507) is N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide.

What is the SMILES notation for N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide?

The canonical SMILES for N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide is C=C1C(=CC=C2CCC[C@]3(C)C(CC)=CCC23)CC(O)(ON(CC(CC)CC)C(C)=O)C[C@@H]1O.

What is the InChIKey of N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide?

The InChIKey is OVYXUYXSJOVGTA-KSDCQUHYSA-N. The full InChI is InChI=1S/C29H45NO4/c1-7-22(8-2)19-30(21(5)31)34-29(33)17-24(20(4)27(32)18-29)13-12-23-11-10-16-28(6)25(9-3)14-15-26(23)28/h12-14,22,26-27,32-33H,4,7-11,15-19H2,1-3,5-6H3/t26?,27-,28+,29?/m0/s1.

What are the key properties of N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide?

N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide has a molecular weight of 471.68 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-3-[2-[(7aS)-1-ethyl-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-1,5-dihydroxy-4-methylidenecyclohexyl]oxy-N-(2-ethylbutyl)acetamide is sourced from PubChem (CID 91466507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).