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

C27H45NO5 — CID 21038470

IUPACmethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-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+/m0/s1
InChIKeyYLOYGXVRGYLUIQ-JUIDQTEISA-N
MW463.66 g/mol
LogP4.30
Rot. Bonds15

About methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (PubChem CID 21038470) 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,5S)-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate
PubChem CID21038470
Molecular FormulaC27H45NO5
Molecular Weight463.66 g/mol
Exact Mass463.33
IUPAC Namemethyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-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+/m0/s1
InChIKeyYLOYGXVRGYLUIQ-JUIDQTEISA-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate with MolForge

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Related Compounds

CID 118720980
CID 118720980
CID 127027292
CID 127027292
CID 145970021
CID 145970021
CID 146684016
CID 146684016
CID 156581756
CID 156581756
CID 163188581
CID 163188581
CID 172636208
CID 172636208
CID 172636224
CID 172636224
CID 172014221
CID 172014221
CID 172014533
CID 172014533
CID 21038133
CID 21038133
CID 21038313
CID 21038313

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate (CID 21038470) is methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-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,5S)-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,5S)-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate?
The InChIKey is YLOYGXVRGYLUIQ-JUIDQTEISA-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+/m0/s1.
What are the key properties of methyl 3-[5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-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,5S)-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,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoylamino]propanoate is sourced from PubChem (CID 21038470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).