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

C26H43NO5 — CID 21038471

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCC[C@@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO5/c1-4-5-13-26(2,31)14-8-10-21-22-17-19(16-20(22)18-23(21)28)9-6-7-11-24(29)27-15-12-25(30)32-3/h8,10,16,20-23,28,31H,4-7,9,11-15,17-18H2,1-3H3,(H,27,29)/b10-8+/t20-,21+,22-,23+,26+/m0/s1
InChIKeyGEDKHIFJWSUZEH-RBQXPZAMSA-N
MW449.63 g/mol
LogP4.06
Rot. Bonds14

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

methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038471) has the molecular formula C26H43NO5 and a molecular weight of 449.63 g/mol. Its IUPAC name is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-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,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038471
Molecular FormulaC26H43NO5
Molecular Weight449.63 g/mol
Exact Mass449.31
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCC[C@@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)NCCC(=O)OC)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H43NO5/c1-4-5-13-26(2,31)14-8-10-21-22-17-19(16-20(22)18-23(21)28)9-6-7-11-24(29)27-15-12-25(30)32-3/h8,10,16,20-23,28,31H,4-7,9,11-15,17-18H2,1-3H3,(H,27,29)/b10-8+/t20-,21+,22-,23+,26+/m0/s1
InChIKeyGEDKHIFJWSUZEH-RBQXPZAMSA-N
XLogP4.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
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 methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-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,4R)-4-hydroxy-4-methyloct-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,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038471) is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-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,4R)-4-hydroxy-4-methyloct-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,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is CCCC[C@@](C)(O)C/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,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is GEDKHIFJWSUZEH-RBQXPZAMSA-N. The full InChI is InChI=1S/C26H43NO5/c1-4-5-13-26(2,31)14-8-10-21-22-17-19(16-20(22)18-23(21)28)9-6-7-11-24(29)27-15-12-25(30)32-3/h8,10,16,20-23,28,31H,4-7,9,11-15,17-18H2,1-3H3,(H,27,29)/b10-8+/t20-,21+,22-,23+,26+/m0/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-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, 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,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).