4-[(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]-1-piperidin-1-ylbutan-1-one

C27H45NO3 — CID 21038359

IUPAC4-[(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]-1-piperidin-1-ylbutan-1-one
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H45NO3/c1-3-4-9-20(2)16-23(29)12-13-24-25-18-21(17-22(25)19-26(24)30)10-8-11-27(31)28-14-6-5-7-15-28/h12-13,17,20,22-26,29-30H,3-11,14-16,18-19H2,1-2H3/b13-12+/t20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyPQMYWBCXNNNFTA-SZYCQUGCSA-N
MW431.66 g/mol
LogP5.25
Rot. Bonds11

About 4-[(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]-1-piperidin-1-ylbutan-1-one

4-[(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]-1-piperidin-1-ylbutan-1-one (PubChem CID 21038359) has the molecular formula C27H45NO3 and a molecular weight of 431.66 g/mol. Its IUPAC name is 4-[(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]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(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]-1-piperidin-1-ylbutan-1-one
PubChem CID21038359
Molecular FormulaC27H45NO3
Molecular Weight431.66 g/mol
Exact Mass431.34
IUPAC Name4-[(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]-1-piperidin-1-ylbutan-1-one
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H45NO3/c1-3-4-9-20(2)16-23(29)12-13-24-25-18-21(17-22(25)19-26(24)30)10-8-11-27(31)28-14-6-5-7-15-28/h12-13,17,20,22-26,29-30H,3-11,14-16,18-19H2,1-2H3/b13-12+/t20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyPQMYWBCXNNNFTA-SZYCQUGCSA-N
XLogP5.25
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.25
H-Bond Donors ≤ 52
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 4-[(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]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[(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]-1-piperidin-1-ylbutan-1-one (CID 21038359) is 4-[(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]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(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]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(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]-1-piperidin-1-ylbutan-1-one is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(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]-1-piperidin-1-ylbutan-1-one?
The InChIKey is PQMYWBCXNNNFTA-SZYCQUGCSA-N. The full InChI is InChI=1S/C27H45NO3/c1-3-4-9-20(2)16-23(29)12-13-24-25-18-21(17-22(25)19-26(24)30)10-8-11-27(31)28-14-6-5-7-15-28/h12-13,17,20,22-26,29-30H,3-11,14-16,18-19H2,1-2H3/b13-12+/t20-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of 4-[(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]-1-piperidin-1-ylbutan-1-one?
4-[(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]-1-piperidin-1-ylbutan-1-one has a molecular weight of 431.66 g/mol, XLogP of 5.25, 11 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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 21038359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).