ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate

C26H43NO5 — CID 21038454

IUPACethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OCC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO5/c1-3-5-6-10-21(28)12-13-22-23-17-19(16-20(23)18-24(22)29)9-7-8-11-25(30)27-15-14-26(31)32-4-2/h12-13,16,20-24,28-29H,3-11,14-15,17-18H2,1-2H3,(H,27,30)/b13-12+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyZYGKWVWQIGTPFI-QJWSUBFZSA-N
MW449.63 g/mol
LogP4.06
Rot. Bonds15

About ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate

ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038454) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038454
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Nameethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCCC[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OCC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO5/c1-3-5-6-10-21(28)12-13-22-23-17-19(16-20(23)18-24(22)29)9-7-8-11-25(30)27-15-14-26(31)32-4-2/h12-13,16,20-24,28-29H,3-11,14-15,17-18H2,1-2H3,(H,27,30)/b13-12+/t20-,21+,22+,23-,24+/m0/s1
InChIKeyZYGKWVWQIGTPFI-QJWSUBFZSA-N
XLogP4.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The IUPAC name of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038454) is ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The canonical SMILES for ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is CCCCC[C@@H](O)/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OCC)=C[C@H]2C[C@H]1O.
What is the InChIKey of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is ZYGKWVWQIGTPFI-QJWSUBFZSA-N. The full InChI is InChI=1S/C26H43NO5/c1-3-5-6-10-21(28)12-13-22-23-17-19(16-20(23)18-24(22)29)9-7-8-11-25(30)27-15-14-26(31)32-4-2/h12-13,16,20-24,28-29H,3-11,14-15,17-18H2,1-2H3,(H,27,30)/b13-12+/t20-,21+,22+,23-,24+/m0/s1.
What are the key properties of ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 449.63 g/mol, XLogP of 4.06, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).