4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide

C26H45NO3 — CID 21038354

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H45NO3/c1-7-8-14-26(5,30)15-10-12-21-22-17-19(16-20(22)18-23(21)28)11-9-13-24(29)27(6)25(2,3)4/h10,12,16,20-23,28,30H,7-9,11,13-15,17-18H2,1-6H3/b12-10+/t20-,21+,22-,23+,26-/m0/s1
InChIKeyOQTMONVGNPEVNJ-AXWULKSNSA-N
MW419.65 g/mol
LogP5.24
Rot. Bonds10

About 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide (PubChem CID 21038354) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide
PubChem CID21038354
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H45NO3/c1-7-8-14-26(5,30)15-10-12-21-22-17-19(16-20(22)18-23(21)28)11-9-13-24(29)27(6)25(2,3)4/h10,12,16,20-23,28,30H,7-9,11,13-15,17-18H2,1-6H3/b12-10+/t20-,21+,22-,23+,26-/m0/s1
InChIKeyOQTMONVGNPEVNJ-AXWULKSNSA-N
XLogP5.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide (CID 21038354) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide?
The InChIKey is OQTMONVGNPEVNJ-AXWULKSNSA-N. The full InChI is InChI=1S/C26H45NO3/c1-7-8-14-26(5,30)15-10-12-21-22-17-19(16-20(22)18-23(21)28)11-9-13-24(29)27(6)25(2,3)4/h10,12,16,20-23,28,30H,7-9,11,13-15,17-18H2,1-6H3/b12-10+/t20-,21+,22-,23+,26-/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide has a molecular weight of 419.65 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide is sourced from PubChem (CID 21038354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).