2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone

C26H43NO3S — CID 90795597

IUPAC2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCSCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO3S/c1-3-4-11-26(2,30)12-8-9-22-23-17-20(16-21(23)18-24(22)28)10-15-31-19-25(29)27-13-6-5-7-14-27/h8-9,16,21-24,28,30H,3-7,10-15,17-19H2,1-2H3/t21-,22+,23-,24+,26-/m0/s1
InChIKeySSJZOJIFGOPZTO-YBTKJZEMSA-N
MW449.70 g/mol
LogP4.95
Rot. Bonds11

About 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 90795597) has the molecular formula C26H43NO3S and a molecular weight of 449.70 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID90795597
Molecular FormulaC26H43NO3S
Molecular Weight449.70 g/mol
Exact Mass449.30
IUPAC Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCSCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO3S/c1-3-4-11-26(2,30)12-8-9-22-23-17-20(16-21(23)18-24(22)28)10-15-31-19-25(29)27-13-6-5-7-14-27/h8-9,16,21-24,28,30H,3-7,10-15,17-19H2,1-2H3/t21-,22+,23-,24+,26-/m0/s1
InChIKeySSJZOJIFGOPZTO-YBTKJZEMSA-N
XLogP4.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.70
LogP ≤ 54.95
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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Related Compounds

6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 91289190
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-1-pyrrolidin-1-ylethanone
CID 90912274
(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90946671
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-pyrrolidin-1-ylethanone
CID 91454254
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide
CID 90726674
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 21037960
(2R,3R,3aS,6aS)-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-5-(3-pyrrolidin-1-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91048084
2-[2-[(3aS,5R)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-morpholin-4-ylethanone
CID 70107645
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanamide
CID 91353679
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-tert-butyl-N-methylbutanamide
CID 21038354
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone (CID 90795597) is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCSCC(=O)N3CCCCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is SSJZOJIFGOPZTO-YBTKJZEMSA-N. The full InChI is InChI=1S/C26H43NO3S/c1-3-4-11-26(2,30)12-8-9-22-23-17-20(16-21(23)18-24(22)28)10-15-31-19-25(29)27-13-6-5-7-14-27/h8-9,16,21-24,28,30H,3-7,10-15,17-19H2,1-2H3/t21-,22+,23-,24+,26-/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone?
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 449.70 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 90795597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).