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

C25H41NO4 — CID 21037960

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO4/c1-3-4-10-25(2,29)11-7-8-21-22-16-19(15-20(22)17-23(21)27)18-30-14-9-24(28)26-12-5-6-13-26/h7-8,15,20-23,27,29H,3-6,9-14,16-18H2,1-2H3/b8-7+/t20-,21+,22-,23+,25-/m0/s1
InChIKeyVNLDWAKQWLGOMA-JUXQPGFWSA-N
MW419.61 g/mol
LogP3.85
Rot. Bonds11

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

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 21037960) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID21037960
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO4/c1-3-4-10-25(2,29)11-7-8-21-22-16-19(15-20(22)17-23(21)27)18-30-14-9-24(28)26-12-5-6-13-26/h7-8,15,20-23,27,29H,3-6,9-14,16-18H2,1-2H3/b8-7+/t20-,21+,22-,23+,25-/m0/s1
InChIKeyVNLDWAKQWLGOMA-JUXQPGFWSA-N
XLogP3.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 21037960) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(COCCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is VNLDWAKQWLGOMA-JUXQPGFWSA-N. The full InChI is InChI=1S/C25H41NO4/c1-3-4-10-25(2,29)11-7-8-21-22-16-19(15-20(22)17-23(21)27)18-30-14-9-24(28)26-12-5-6-13-26/h7-8,15,20-23,27,29H,3-6,9-14,16-18H2,1-2H3/b8-7+/t20-,21+,22-,23+,25-/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 419.61 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 21037960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).