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

C26H37NO3 — CID 21038047

IUPAC3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H37NO3/c1-3-4-12-26(2,30)13-6-9-22-23-16-19(15-21(23)17-24(22)28)11-10-18-7-5-8-20(14-18)25(27)29/h5-9,14-15,21-24,28,30H,3-4,10-13,16-17H2,1-2H3,(H2,27,29)/b9-6+/t21-,22+,23-,24+,26-/m0/s1
InChIKeyHOQPJARURFEKJF-KMTOMRTDSA-N
MW411.59 g/mol
LogP4.55
Rot. Bonds10

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

3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide (PubChem CID 21038047) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
PubChem CID21038047
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCc3cccc(C(N)=O)c3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H37NO3/c1-3-4-12-26(2,30)13-6-9-22-23-16-19(15-21(23)17-24(22)28)11-10-18-7-5-8-20(14-18)25(27)29/h5-9,14-15,21-24,28,30H,3-4,10-13,16-17H2,1-2H3,(H2,27,29)/b9-6+/t21-,22+,23-,24+,26-/m0/s1
InChIKeyHOQPJARURFEKJF-KMTOMRTDSA-N
XLogP4.55
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
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 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide (CID 21038047) is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide is CCCC[C@](C)(O)C/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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
The InChIKey is HOQPJARURFEKJF-KMTOMRTDSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-4-12-26(2,30)13-6-9-22-23-16-19(15-21(23)17-24(22)28)11-10-18-7-5-8-20(14-18)25(27)29/h5-9,14-15,21-24,28,30H,3-4,10-13,16-17H2,1-2H3,(H2,27,29)/b9-6+/t21-,22+,23-,24+,26-/m0/s1.
What are the key properties of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide has a molecular weight of 411.59 g/mol, XLogP of 4.55, 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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide is sourced from PubChem (CID 21038047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).