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

C27H45NO5 — CID 21038469

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCC[C@@H](C)C[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/C27H45NO5/c1-4-5-8-19(2)15-22(29)11-12-23-24-17-20(16-21(24)18-25(23)30)9-6-7-10-26(31)28-14-13-27(32)33-3/h11-12,16,19,21-25,29-30H,4-10,13-15,17-18H2,1-3H3,(H,28,31)/b12-11+/t19-,21+,22-,23-,24+,25-/m1/s1
InChIKeyYLOYGXVRGYLUIQ-QPHQMLDPSA-N
MW463.66 g/mol
LogP4.30
Rot. Bonds15

About methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038469) has the molecular formula C27H45NO5 and a molecular weight of 463.66 g/mol. Its IUPAC name is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038469
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
SMILESCCCC[C@@H](C)C[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/C27H45NO5/c1-4-5-8-19(2)15-22(29)11-12-23-24-17-20(16-21(24)18-25(23)30)9-6-7-10-26(31)28-14-13-27(32)33-3/h11-12,16,19,21-25,29-30H,4-10,13-15,17-18H2,1-3H3,(H,28,31)/b12-11+/t19-,21+,22-,23-,24+,25-/m1/s1
InChIKeyYLOYGXVRGYLUIQ-QPHQMLDPSA-N
XLogP4.30
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.30
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,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038469) is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is CCCC[C@@H](C)C[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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is YLOYGXVRGYLUIQ-QPHQMLDPSA-N. The full InChI is InChI=1S/C27H45NO5/c1-4-5-8-19(2)15-22(29)11-12-23-24-17-20(16-21(24)18-25(23)30)9-6-7-10-26(31)28-14-13-27(32)33-3/h11-12,16,19,21-25,29-30H,4-10,13-15,17-18H2,1-3H3,(H,28,31)/b12-11+/t19-,21+,22-,23-,24+,25-/m1/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5R)-3-hydroxy-5-methylnon-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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate has a molecular weight of 463.66 g/mol, XLogP of 4.30, 15 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,5R)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).