5-[(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-(2-hydroxyethyl)pentanamide

C24H41NO4 — CID 21038459

IUPAC5-[(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-(2-hydroxyethyl)pentanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCO)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO4/c1-3-4-11-24(2,29)12-7-9-20-21-16-18(15-19(21)17-22(20)27)8-5-6-10-23(28)25-13-14-26/h7,9,15,19-22,26-27,29H,3-6,8,10-14,16-17H2,1-2H3,(H,25,28)/b9-7+/t19-,20+,21-,22+,24-/m0/s1
InChIKeyOYBPQBAQXJUGPK-XQESENSJSA-N
MW407.60 g/mol
LogP3.49
Rot. Bonds13

About 5-[(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-(2-hydroxyethyl)pentanamide

5-[(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-(2-hydroxyethyl)pentanamide (PubChem CID 21038459) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 5-[(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-(2-hydroxyethyl)pentanamide.

Molecular Properties

Compound Name5-[(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-(2-hydroxyethyl)pentanamide
PubChem CID21038459
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name5-[(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-(2-hydroxyethyl)pentanamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCO)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H41NO4/c1-3-4-11-24(2,29)12-7-9-20-21-16-18(15-19(21)17-22(20)27)8-5-6-10-23(28)25-13-14-26/h7,9,15,19-22,26-27,29H,3-6,8,10-14,16-17H2,1-2H3,(H,25,28)/b9-7+/t19-,20+,21-,22+,24-/m0/s1
InChIKeyOYBPQBAQXJUGPK-XQESENSJSA-N
XLogP3.49
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(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-(2-hydroxyethyl)pentanamide?
The IUPAC name of 5-[(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-(2-hydroxyethyl)pentanamide (CID 21038459) is 5-[(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-(2-hydroxyethyl)pentanamide.
What is the SMILES notation for 5-[(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-(2-hydroxyethyl)pentanamide?
The canonical SMILES for 5-[(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-(2-hydroxyethyl)pentanamide is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCO)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(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-(2-hydroxyethyl)pentanamide?
The InChIKey is OYBPQBAQXJUGPK-XQESENSJSA-N. The full InChI is InChI=1S/C24H41NO4/c1-3-4-11-24(2,29)12-7-9-20-21-16-18(15-19(21)17-22(20)27)8-5-6-10-23(28)25-13-14-26/h7,9,15,19-22,26-27,29H,3-6,8,10-14,16-17H2,1-2H3,(H,25,28)/b9-7+/t19-,20+,21-,22+,24-/m0/s1.
What are the key properties of 5-[(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-(2-hydroxyethyl)pentanamide?
5-[(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-(2-hydroxyethyl)pentanamide has a molecular weight of 407.60 g/mol, XLogP of 3.49, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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-(2-hydroxyethyl)pentanamide is sourced from PubChem (CID 21038459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).