5-[(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-(4-methylpiperazin-1-yl)pentan-1-one

C28H48N2O3 — CID 21038400

IUPAC5-[(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-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N3CCN(C)CC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H48N2O3/c1-4-5-8-21(2)17-24(31)11-12-25-26-19-22(18-23(26)20-27(25)32)9-6-7-10-28(33)30-15-13-29(3)14-16-30/h11-12,18,21,23-27,31-32H,4-10,13-17,19-20H2,1-3H3/b12-11+/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeyLZPMQCZNPHCFSF-VSONWBAFSA-N
MW460.70 g/mol
LogP4.40
Rot. Bonds12

About 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one

5-[(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-(4-methylpiperazin-1-yl)pentan-1-one (PubChem CID 21038400) has the molecular formula C28H48N2O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name5-[(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-(4-methylpiperazin-1-yl)pentan-1-one
PubChem CID21038400
Molecular FormulaC28H48N2O3
Molecular Weight460.70 g/mol
Exact Mass460.37
IUPAC Name5-[(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-(4-methylpiperazin-1-yl)pentan-1-one
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N3CCN(C)CC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H48N2O3/c1-4-5-8-21(2)17-24(31)11-12-25-26-19-22(18-23(26)20-27(25)32)9-6-7-10-28(33)30-15-13-29(3)14-16-30/h11-12,18,21,23-27,31-32H,4-10,13-17,19-20H2,1-3H3/b12-11+/t21-,23-,24+,25+,26-,27+/m0/s1
InChIKeyLZPMQCZNPHCFSF-VSONWBAFSA-N
XLogP4.40
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 54.40
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 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one?
The IUPAC name of 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one (CID 21038400) is 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N3CCN(C)CC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one?
The InChIKey is LZPMQCZNPHCFSF-VSONWBAFSA-N. The full InChI is InChI=1S/C28H48N2O3/c1-4-5-8-21(2)17-24(31)11-12-25-26-19-22(18-23(26)20-27(25)32)9-6-7-10-28(33)30-15-13-29(3)14-16-30/h11-12,18,21,23-27,31-32H,4-10,13-17,19-20H2,1-3H3/b12-11+/t21-,23-,24+,25+,26-,27+/m0/s1.
What are the key properties of 5-[(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-(4-methylpiperazin-1-yl)pentan-1-one?
5-[(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-(4-methylpiperazin-1-yl)pentan-1-one has a molecular weight of 460.70 g/mol, XLogP of 4.40, 12 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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-(4-methylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 21038400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).