3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide

C27H47NO4 — CID 90862483

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(COCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H47NO4/c1-7-8-12-27(6,31)13-9-10-23-24-16-21(15-22(24)17-25(23)29)18-32-14-11-26(30)28(19(2)3)20(4)5/h9-10,15,19-20,22-25,29,31H,7-8,11-14,16-18H2,1-6H3/t22-,23+,24-,25+,27-/m0/s1
InChIKeyVPVXAZOHGAHLQY-OPTOMFAQSA-N
MW449.68 g/mol
LogP4.87
Rot. Bonds13

About 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide (PubChem CID 90862483) has the molecular formula C27H47NO4 and a molecular weight of 449.68 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide
PubChem CID90862483
Molecular FormulaC27H47NO4
Molecular Weight449.68 g/mol
Exact Mass449.35
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(COCCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H47NO4/c1-7-8-12-27(6,31)13-9-10-23-24-16-21(15-22(24)17-25(23)29)18-32-14-11-26(30)28(19(2)3)20(4)5/h9-10,15,19-20,22-25,29,31H,7-8,11-14,16-18H2,1-6H3/t22-,23+,24-,25+,27-/m0/s1
InChIKeyVPVXAZOHGAHLQY-OPTOMFAQSA-N
XLogP4.87
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.68
LogP ≤ 54.87
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

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]-N,N-dimethylpropanamide
CID 21038189
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
CID 91272940
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
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-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
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
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
(2R,3R,3aS,6aS)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91341451
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
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-ethylpentanamide
CID 91235088
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
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038957

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide (CID 90862483) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(COCCC(=O)N(C(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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide?
The InChIKey is VPVXAZOHGAHLQY-OPTOMFAQSA-N. The full InChI is InChI=1S/C27H47NO4/c1-7-8-12-27(6,31)13-9-10-23-24-16-21(15-22(24)17-25(23)29)18-32-14-11-26(30)28(19(2)3)20(4)5/h9-10,15,19-20,22-25,29,31H,7-8,11-14,16-18H2,1-6H3/t22-,23+,24-,25+,27-/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide has a molecular weight of 449.68 g/mol, XLogP of 4.87, 13 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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 90862483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).