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

C24H39NO3 — CID 21038263

IUPAC4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H39NO3/c1-2-3-4-9-20(26)11-12-21-22-16-18(15-19(22)17-23(21)27)8-7-10-24(28)25-13-5-6-14-25/h11-12,15,19-23,26-27H,2-10,13-14,16-17H2,1H3/b12-11+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyCPSRAVKYEHTIJT-DNVPONHRSA-N
MW389.58 g/mol
LogP4.22
Rot. Bonds10

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

4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 21038263) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID21038263
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H39NO3/c1-2-3-4-9-20(26)11-12-21-22-16-18(15-19(22)17-23(21)27)8-7-10-24(28)25-13-5-6-14-25/h11-12,15,19-23,26-27H,2-10,13-14,16-17H2,1H3/b12-11+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyCPSRAVKYEHTIJT-DNVPONHRSA-N
XLogP4.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
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 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 21038263) is 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is CPSRAVKYEHTIJT-DNVPONHRSA-N. The full InChI is InChI=1S/C24H39NO3/c1-2-3-4-9-20(26)11-12-21-22-16-18(15-19(22)17-23(21)27)8-7-10-24(28)25-13-5-6-14-25/h11-12,15,19-23,26-27H,2-10,13-14,16-17H2,1H3/b12-11+/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 389.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 21038263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).