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

C25H43NO4 — CID 90991302

IUPAC5-[(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
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCC(=O)NCCCO)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO4/c1-3-4-12-25(2,30)13-7-10-21-22-17-19(16-20(22)18-23(21)28)9-5-6-11-24(29)26-14-8-15-27/h7,10,16,20-23,27-28,30H,3-6,8-9,11-15,17-18H2,1-2H3,(H,26,29)/t20-,21+,22-,23+,25-/m0/s1
InChIKeyYDGVKACLCHDRQQ-XRTSLUGZSA-N
MW421.62 g/mol
LogP3.88
Rot. Bonds14

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]-N-(3-hydroxypropyl)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]-N-(3-hydroxypropyl)pentanamide (PubChem CID 90991302) has the molecular formula C25H43NO4 and a molecular weight of 421.62 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]-N-(3-hydroxypropyl)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]-N-(3-hydroxypropyl)pentanamide
PubChem CID90991302
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
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]-N-(3-hydroxypropyl)pentanamide
SMILESCCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCC(=O)NCCCO)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO4/c1-3-4-12-25(2,30)13-7-10-21-22-17-19(16-20(22)18-23(21)28)9-5-6-11-24(29)26-14-8-15-27/h7,10,16,20-23,27-28,30H,3-6,8-9,11-15,17-18H2,1-2H3,(H,26,29)/t20-,21+,22-,23+,25-/m0/s1
InChIKeyYDGVKACLCHDRQQ-XRTSLUGZSA-N
XLogP3.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 53.88
H-Bond Donors ≤ 54
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

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-[(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
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
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-[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
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
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
(2R,3R,3aS,6aS)-3-[(4R)-4-hydroxy-4-methyloct-1-enyl]-5-[5-(pyridin-4-ylmethylamino)pentyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90967244

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]-N-(3-hydroxypropyl)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]-N-(3-hydroxypropyl)pentanamide (CID 90991302) 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]-N-(3-hydroxypropyl)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]-N-(3-hydroxypropyl)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]-N-(3-hydroxypropyl)pentanamide is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCCCC(=O)NCCCO)=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]-N-(3-hydroxypropyl)pentanamide?
The InChIKey is YDGVKACLCHDRQQ-XRTSLUGZSA-N. The full InChI is InChI=1S/C25H43NO4/c1-3-4-12-25(2,30)13-7-10-21-22-17-19(16-20(22)18-23(21)28)9-5-6-11-24(29)26-14-8-15-27/h7,10,16,20-23,27-28,30H,3-6,8-9,11-15,17-18H2,1-2H3,(H,26,29)/t20-,21+,22-,23+,25-/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]-N-(3-hydroxypropyl)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]-N-(3-hydroxypropyl)pentanamide has a molecular weight of 421.62 g/mol, XLogP of 3.88, 14 rotatable bonds, 4 hydrogen bond donors, and 4 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]-N-(3-hydroxypropyl)pentanamide is sourced from PubChem (CID 90991302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).