3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide

C25H43NO3S — CID 21038221

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CSCCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO3S/c1-6-7-8-9-20(27)10-11-21-22-15-18(14-19(22)16-23(21)28)17-30-13-12-24(29)26(5)25(2,3)4/h10-11,14,19-23,27-28H,6-9,12-13,15-17H2,1-5H3/b11-10+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyWLUHUAVWPGGMEC-BVYQWZDTSA-N
MW437.69 g/mol
LogP4.81
Rot. Bonds11

About 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide (PubChem CID 21038221) has the molecular formula C25H43NO3S and a molecular weight of 437.69 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide
PubChem CID21038221
Molecular FormulaC25H43NO3S
Molecular Weight437.69 g/mol
Exact Mass437.30
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CSCCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO3S/c1-6-7-8-9-20(27)10-11-21-22-15-18(14-19(22)16-23(21)28)17-30-13-12-24(29)26(5)25(2,3)4/h10-11,14,19-23,27-28H,6-9,12-13,15-17H2,1-5H3/b11-10+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyWLUHUAVWPGGMEC-BVYQWZDTSA-N
XLogP4.81
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.69
LogP ≤ 54.81
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'}

Analyze 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide with MolForge

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Related Compounds

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
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide
CID 91099141
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038138
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyhex-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91269767
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3S)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039095
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E,3R)-3-hydroxyhept-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039053
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91506671

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide (CID 21038221) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CSCCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide?
The InChIKey is WLUHUAVWPGGMEC-BVYQWZDTSA-N. The full InChI is InChI=1S/C25H43NO3S/c1-6-7-8-9-20(27)10-11-21-22-15-18(14-19(22)16-23(21)28)17-30-13-12-24(29)26(5)25(2,3)4/h10-11,14,19-23,27-28H,6-9,12-13,15-17H2,1-5H3/b11-10+/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide has a molecular weight of 437.69 g/mol, XLogP of 4.81, 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,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide is sourced from PubChem (CID 21038221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).