5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide

C26H37NO3 — CID 21038460

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)NCCO)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H37NO3/c1-19-7-6-10-20(15-19)8-2-4-11-23-24-17-21(16-22(24)18-25(23)29)9-3-5-12-26(30)27-13-14-28/h4,6-7,10-11,15-16,22-25,28-29H,2-3,5,8-9,12-14,17-18H2,1H3,(H,27,30)/b11-4+/t22-,23+,24-,25+/m0/s1
InChIKeyVXDVTHQIZOXILU-CQAWGYBPSA-N
MW411.59 g/mol
LogP4.10
Rot. Bonds11

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide (PubChem CID 21038460) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-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)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide
PubChem CID21038460
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)NCCO)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H37NO3/c1-19-7-6-10-20(15-19)8-2-4-11-23-24-17-21(16-22(24)18-25(23)29)9-3-5-12-26(30)27-13-14-28/h4,6-7,10-11,15-16,22-25,28-29H,2-3,5,8-9,12-14,17-18H2,1H3,(H,27,30)/b11-4+/t22-,23+,24-,25+/m0/s1
InChIKeyVXDVTHQIZOXILU-CQAWGYBPSA-N
XLogP4.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 21038283
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 90925532
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
CID 91321345
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039157
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylhexan-1-one
CID 91447678
(2R,3R,3aS,6aS)-3-[4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90890597
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
CID 21038136
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
CID 91370414
4-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-dimethylbutanamide
CID 91012684
(2R,3R,3aS,6aS)-3-[(E)-4-(3-methylphenyl)but-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038864
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-5-(3-methylphenyl)pent-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039033

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-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)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide (CID 21038460) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-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)-4-(3-methylphenyl)but-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)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)NCCO)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide?
The InChIKey is VXDVTHQIZOXILU-CQAWGYBPSA-N. The full InChI is InChI=1S/C26H37NO3/c1-19-7-6-10-20(15-19)8-2-4-11-23-24-17-21(16-22(24)18-25(23)29)9-3-5-12-26(30)27-13-14-28/h4,6-7,10-11,15-16,22-25,28-29H,2-3,5,8-9,12-14,17-18H2,1H3,(H,27,30)/b11-4+/t22-,23+,24-,25+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide has a molecular weight of 411.59 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide is sourced from PubChem (CID 21038460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).