3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide

C25H35NO3 — CID 21038044

IUPAC3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H35NO3/c1-2-3-4-8-21(27)11-12-22-23-15-18(14-20(23)16-24(22)28)10-9-17-6-5-7-19(13-17)25(26)29/h5-7,11-14,20-24,27-28H,2-4,8-10,15-16H2,1H3,(H2,26,29)/b12-11+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyFPPXYASOXPWSIH-LKUCVWQJSA-N
MW397.56 g/mol
LogP4.16
Rot. Bonds10

About 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide

3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide (PubChem CID 21038044) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
PubChem CID21038044
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H35NO3/c1-2-3-4-8-21(27)11-12-22-23-15-18(14-20(23)16-24(22)28)10-9-17-6-5-7-19(13-17)25(26)29/h5-7,11-14,20-24,27-28H,2-4,8-10,15-16H2,1H3,(H2,26,29)/b12-11+/t20-,21-,22+,23-,24+/m0/s1
InChIKeyFPPXYASOXPWSIH-LKUCVWQJSA-N
XLogP4.16
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.16
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
The IUPAC name of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide (CID 21038044) is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide.
What is the SMILES notation for 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
The canonical SMILES for 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
The InChIKey is FPPXYASOXPWSIH-LKUCVWQJSA-N. The full InChI is InChI=1S/C25H35NO3/c1-2-3-4-8-21(27)11-12-22-23-15-18(14-20(23)16-24(22)28)10-9-17-6-5-7-19(13-17)25(26)29/h5-7,11-14,20-24,27-28H,2-4,8-10,15-16H2,1H3,(H2,26,29)/b12-11+/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide has a molecular weight of 397.56 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide is sourced from PubChem (CID 21038044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).