2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide

C24H42N2O3 — CID 91569980

IUPAC2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
SMILESCCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCNCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H42N2O3/c1-5-6-7-17(2)12-20(27)8-9-21-22-14-18(13-19(22)15-23(21)28)10-11-25-16-24(29)26(3)4/h8-9,13,17,19-23,25,27-28H,5-7,10-12,14-16H2,1-4H3/t17-,19-,20+,21+,22-,23+/m0/s1
InChIKeyVQXIYYHUGKWALJ-YBJBBGNCSA-N
MW406.61 g/mol
LogP3.13
Rot. Bonds12

About 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide (PubChem CID 91569980) has the molecular formula C24H42N2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
PubChem CID91569980
Molecular FormulaC24H42N2O3
Molecular Weight406.61 g/mol
Exact Mass406.32
IUPAC Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
SMILESCCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCNCC(=O)N(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C24H42N2O3/c1-5-6-7-17(2)12-20(27)8-9-21-22-14-18(13-19(22)15-23(21)28)10-11-25-16-24(29)26(3)4/h8-9,13,17,19-23,25,27-28H,5-7,10-12,14-16H2,1-4H3/t17-,19-,20+,21+,22-,23+/m0/s1
InChIKeyVQXIYYHUGKWALJ-YBJBBGNCSA-N
XLogP3.13
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 53.13
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'}

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Related Compounds

2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide
CID 90769669
3-[[(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]methylamino]-N,N-dimethylpropanamide
CID 21039292
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91234132
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-morpholin-4-ylethanone
CID 21038158
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
CID 21039375
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
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]pentanoic acid
CID 5311245
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
CID 91443628
methyl 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]pentanoate
CID 21038434
(2R,3R,3aS,6aS)-5-[5-(2-hydroxyethylamino)pentyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90846116
(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038117

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide (CID 91569980) is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1[C@H]2CC(CCNCC(=O)N(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide?
The InChIKey is VQXIYYHUGKWALJ-YBJBBGNCSA-N. The full InChI is InChI=1S/C24H42N2O3/c1-5-6-7-17(2)12-20(27)8-9-21-22-14-18(13-19(22)15-23(21)28)10-11-25-16-24(29)26(3)4/h8-9,13,17,19-23,25,27-28H,5-7,10-12,14-16H2,1-4H3/t17-,19-,20+,21+,22-,23+/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide?
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide has a molecular weight of 406.61 g/mol, XLogP of 3.13, 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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 91569980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).