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

C26H37NO3 — CID 21038078

IUPAC2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H37NO3/c1-3-4-7-17(2)12-21(28)10-11-23-24-15-18(14-20(24)16-25(23)29)13-19-8-5-6-9-22(19)26(27)30/h5-6,8-11,14,17,20-21,23-25,28-29H,3-4,7,12-13,15-16H2,1-2H3,(H2,27,30)/b11-10+/t17-,20-,21+,23+,24-,25+/m0/s1
InChIKeyLEIBUVZVGVQLRJ-OHLLPVFRSA-N
MW411.59 g/mol
LogP4.40
Rot. Bonds10

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

2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (PubChem CID 21038078) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
PubChem CID21038078
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H37NO3/c1-3-4-7-17(2)12-21(28)10-11-23-24-15-18(14-20(24)16-25(23)29)13-19-8-5-6-9-22(19)26(27)30/h5-6,8-11,14,17,20-21,23-25,28-29H,3-4,7,12-13,15-16H2,1-2H3,(H2,27,30)/b11-10+/t17-,20-,21+,23+,24-,25+/m0/s1
InChIKeyLEIBUVZVGVQLRJ-OHLLPVFRSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (CID 21038078) is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The InChIKey is LEIBUVZVGVQLRJ-OHLLPVFRSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-4-7-17(2)12-21(28)10-11-23-24-15-18(14-20(24)16-25(23)29)13-19-8-5-6-9-22(19)26(27)30/h5-6,8-11,14,17,20-21,23-25,28-29H,3-4,7,12-13,15-16H2,1-2H3,(H2,27,30)/b11-10+/t17-,20-,21+,23+,24-,25+/m0/s1.
What are the key properties of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide has a molecular weight of 411.59 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is sourced from PubChem (CID 21038078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).