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

C22H37NO3 — CID 91353679

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanamide
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCC(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H37NO3/c1-3-4-11-22(2,26)12-7-9-18-19-14-16(8-5-6-10-21(23)25)13-17(19)15-20(18)24/h7,9,13,17-20,24,26H,3-6,8,10-12,14-15H2,1-2H3,(H2,23,25)/t17-,18+,19-,20+,22-/m0/s1
InChIKeyNZQMPZYSSPAYQF-YWQQVWADSA-N
MW363.54 g/mol
LogP3.86
Rot. Bonds11

About 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

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 (PubChem CID 91353679) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanamide
PubChem CID91353679
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanamide
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCC(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H37NO3/c1-3-4-11-22(2,26)12-7-9-18-19-14-16(8-5-6-10-21(23)25)13-17(19)15-20(18)24/h7,9,13,17-20,24,26H,3-6,8,10-12,14-15H2,1-2H3,(H2,23,25)/t17-,18+,19-,20+,22-/m0/s1
InChIKeyNZQMPZYSSPAYQF-YWQQVWADSA-N
XLogP3.86
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-ethylpentanamide
CID 91235088
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
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
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-(3-hydroxypropyl)pentanamide
CID 90991302
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
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
(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
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
CID 22862289
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
CID 21038079
methyl 4-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoate
CID 10025502
(2R,3R,3aS,6aS)-5-[[4-(aminomethyl)phenyl]methyl]-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCC(N)=O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is NZQMPZYSSPAYQF-YWQQVWADSA-N. The full InChI is InChI=1S/C22H37NO3/c1-3-4-11-22(2,26)12-7-9-18-19-14-16(8-5-6-10-21(23)25)13-17(19)15-20(18)24/h7,9,13,17-20,24,26H,3-6,8,10-12,14-15H2,1-2H3,(H2,23,25)/t17-,18+,19-,20+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 363.54 g/mol, XLogP of 3.86, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91353679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).