5-[(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]-1-morpholin-4-ylpentan-1-one

C28H39NO4 — CID 21038446

IUPAC5-[(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]-1-morpholin-4-ylpentan-1-one
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H39NO4/c1-20-5-4-7-21(15-20)17-24(30)9-10-25-26-18-22(16-23(26)19-27(25)31)6-2-3-8-28(32)29-11-13-33-14-12-29/h4-5,7,9-10,15-16,23-27,30-31H,2-3,6,8,11-14,17-19H2,1H3/b10-9+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyUGKOQKDOXDDOCV-NAGNNHFHSA-N
MW453.62 g/mol
LogP3.82
Rot. Bonds9

About 5-[(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]-1-morpholin-4-ylpentan-1-one

5-[(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]-1-morpholin-4-ylpentan-1-one (PubChem CID 21038446) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol. Its IUPAC name is 5-[(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]-1-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name5-[(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]-1-morpholin-4-ylpentan-1-one
PubChem CID21038446
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name5-[(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]-1-morpholin-4-ylpentan-1-one
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H39NO4/c1-20-5-4-7-21(15-20)17-24(30)9-10-25-26-18-22(16-23(26)19-27(25)31)6-2-3-8-28(32)29-11-13-33-14-12-29/h4-5,7,9-10,15-16,23-27,30-31H,2-3,6,8,11-14,17-19H2,1H3/b10-9+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyUGKOQKDOXDDOCV-NAGNNHFHSA-N
XLogP3.82
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

6-[(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]-1-morpholin-4-ylhexan-1-one
CID 21038848
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
CID 90915190
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-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
(2R,3R,3aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91499366
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90933188
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
CID 91409542
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 90984981
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 21038238
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 90862278

Frequently Asked Questions

What is the IUPAC name of 5-[(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]-1-morpholin-4-ylpentan-1-one?
The IUPAC name of 5-[(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]-1-morpholin-4-ylpentan-1-one (CID 21038446) is 5-[(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]-1-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 5-[(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]-1-morpholin-4-ylpentan-1-one?
The canonical SMILES for 5-[(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]-1-morpholin-4-ylpentan-1-one is Cc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CCCCC(=O)N4CCOCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 5-[(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]-1-morpholin-4-ylpentan-1-one?
The InChIKey is UGKOQKDOXDDOCV-NAGNNHFHSA-N. The full InChI is InChI=1S/C28H39NO4/c1-20-5-4-7-21(15-20)17-24(30)9-10-25-26-18-22(16-23(26)19-27(25)31)6-2-3-8-28(32)29-11-13-33-14-12-29/h4-5,7,9-10,15-16,23-27,30-31H,2-3,6,8,11-14,17-19H2,1H3/b10-9+/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of 5-[(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]-1-morpholin-4-ylpentan-1-one?
5-[(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]-1-morpholin-4-ylpentan-1-one has a molecular weight of 453.62 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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]-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 21038446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).