2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone

C26H44N2O3 — CID 21038105

IUPAC2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H44N2O3/c1-3-4-7-19(2)14-22(29)8-9-23-24-16-20(15-21(24)17-25(23)30)10-11-27-18-26(31)28-12-5-6-13-28/h8-9,15,19,21-25,27,29-30H,3-7,10-14,16-18H2,1-2H3/b9-8+/t19-,21-,22+,23+,24-,25+/m0/s1
InChIKeyMZXKFRIEZVQJBD-JCJMPNGNSA-N
MW432.65 g/mol
LogP3.67
Rot. Bonds12

About 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone

2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 21038105) has the molecular formula C26H44N2O3 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone
PubChem CID21038105
Molecular FormulaC26H44N2O3
Molecular Weight432.65 g/mol
Exact Mass432.34
IUPAC Name2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H44N2O3/c1-3-4-7-19(2)14-22(29)8-9-23-24-16-20(15-21(24)17-25(23)30)10-11-27-18-26(31)28-12-5-6-13-28/h8-9,15,19,21-25,27,29-30H,3-7,10-14,16-18H2,1-2H3/b9-8+/t19-,21-,22+,23+,24-,25+/m0/s1
InChIKeyMZXKFRIEZVQJBD-JCJMPNGNSA-N
XLogP3.67
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.65
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone (CID 21038105) is 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCC(=O)N3CCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is MZXKFRIEZVQJBD-JCJMPNGNSA-N. The full InChI is InChI=1S/C26H44N2O3/c1-3-4-7-19(2)14-22(29)8-9-23-24-16-20(15-21(24)17-25(23)30)10-11-27-18-26(31)28-12-5-6-13-28/h8-9,15,19,21-25,27,29-30H,3-7,10-14,16-18H2,1-2H3/b9-8+/t19-,21-,22+,23+,24-,25+/m0/s1.
What are the key properties of 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone?
2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 432.65 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(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]ethylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 21038105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).