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

C25H41NO5 — CID 21038463

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-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)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO5/c1-3-4-5-9-20(27)11-12-21-22-16-18(15-19(22)17-23(21)28)8-6-7-10-24(29)26-14-13-25(30)31-2/h11-12,15,19-23,27-28H,3-10,13-14,16-17H2,1-2H3,(H,26,29)/b12-11+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyWEZNFLVXUNYVJR-DNVPONHRSA-N
MW435.61 g/mol
LogP3.67
Rot. Bonds14

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

methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038463) has the molecular formula C25H41NO5 and a molecular weight of 435.61 g/mol. Its IUPAC name is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038463
Molecular FormulaC25H41NO5
Molecular Weight435.61 g/mol
Exact Mass435.30
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-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)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H41NO5/c1-3-4-5-9-20(27)11-12-21-22-16-18(15-19(22)17-23(21)28)8-6-7-10-24(29)26-14-13-25(30)31-2/h11-12,15,19-23,27-28H,3-10,13-14,16-17H2,1-2H3,(H,26,29)/b12-11+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyWEZNFLVXUNYVJR-DNVPONHRSA-N
XLogP3.67
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.67
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 methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-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 methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038463) is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate.
What is the SMILES notation for methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The canonical SMILES for methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-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)OC)=C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is WEZNFLVXUNYVJR-DNVPONHRSA-N. The full InChI is InChI=1S/C25H41NO5/c1-3-4-5-9-20(27)11-12-21-22-16-18(15-19(22)17-23(21)28)8-6-7-10-24(29)26-14-13-25(30)31-2/h11-12,15,19-23,27-28H,3-10,13-14,16-17H2,1-2H3,(H,26,29)/b12-11+/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 435.61 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).