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

C28H33NO3 — CID 21038045

IUPAC3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCc4cccc(C(N)=O)c4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H33NO3/c1-18-4-2-6-20(12-18)15-24(30)10-11-25-26-16-21(14-23(26)17-27(25)31)9-8-19-5-3-7-22(13-19)28(29)32/h2-7,10-14,23-27,30-31H,8-9,15-17H2,1H3,(H2,29,32)/b11-10+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyUXLALOFIQJVRLP-TXJWBPGHSA-N
MW431.58 g/mol
LogP4.13
Rot. Bonds8

About 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-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-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide (PubChem CID 21038045) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-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-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
PubChem CID21038045
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCc4cccc(C(N)=O)c4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H33NO3/c1-18-4-2-6-20(12-18)15-24(30)10-11-25-26-16-21(14-23(26)17-27(25)31)9-8-19-5-3-7-22(13-19)28(29)32/h2-7,10-14,23-27,30-31H,8-9,15-17H2,1H3,(H2,29,32)/b11-10+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyUXLALOFIQJVRLP-TXJWBPGHSA-N
XLogP4.13
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.13
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,3S)-3-hydroxy-4-(3-methylphenyl)but-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-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide (CID 21038045) is 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-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-hydroxy-4-(3-methylphenyl)but-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-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide is Cc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCc4cccc(C(N)=O)c4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide?
The InChIKey is UXLALOFIQJVRLP-TXJWBPGHSA-N. The full InChI is InChI=1S/C28H33NO3/c1-18-4-2-6-20(12-18)15-24(30)10-11-25-26-16-21(14-23(26)17-27(25)31)9-8-19-5-3-7-22(13-19)28(29)32/h2-7,10-14,23-27,30-31H,8-9,15-17H2,1H3,(H2,29,32)/b11-10+/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of 3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-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-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide has a molecular weight of 431.58 g/mol, XLogP of 4.13, 8 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-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzamide is sourced from PubChem (CID 21038045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).