[(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate

C23H37NO6 — CID 90426308

IUPAC[(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)ON1C(=O)CC[C@@H]1/C=C/C[C@@H](C)CC#CCCC(O)(O)O
InChIInChI=1S/C23H37NO6/c1-4-5-7-13-19(3)22(26)30-24-20(15-16-21(24)25)14-10-12-18(2)11-8-6-9-17-23(27,28)29/h10,14,18-20,27-29H,4-5,7,9,11-13,15-17H2,1-3H3/b14-10+/t18-,19?,20-/m0/s1
InChIKeyLTEFLFRLFKHXBH-AYPXYDEMSA-N
MW423.55 g/mol
LogP3.04
Rot. Bonds12

About [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate

[(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate (PubChem CID 90426308) has the molecular formula C23H37NO6 and a molecular weight of 423.55 g/mol. Its IUPAC name is [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate.

Molecular Properties

Compound Name[(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate
PubChem CID90426308
Molecular FormulaC23H37NO6
Molecular Weight423.55 g/mol
Exact Mass423.26
IUPAC Name[(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate
SMILESCCCCCC(C)C(=O)ON1C(=O)CC[C@@H]1/C=C/C[C@@H](C)CC#CCCC(O)(O)O
InChIInChI=1S/C23H37NO6/c1-4-5-7-13-19(3)22(26)30-24-20(15-16-21(24)25)14-10-12-18(2)11-8-6-9-17-23(27,28)29/h10,14,18-20,27-29H,4-5,7,9,11-13,15-17H2,1-3H3/b14-10+/t18-,19?,20-/m0/s1
InChIKeyLTEFLFRLFKHXBH-AYPXYDEMSA-N
XLogP3.04
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate?
The IUPAC name of [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate (CID 90426308) is [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate.
What is the SMILES notation for [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate?
The canonical SMILES for [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate is CCCCCC(C)C(=O)ON1C(=O)CC[C@@H]1/C=C/C[C@@H](C)CC#CCCC(O)(O)O.
What is the InChIKey of [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate?
The InChIKey is LTEFLFRLFKHXBH-AYPXYDEMSA-N. The full InChI is InChI=1S/C23H37NO6/c1-4-5-7-13-19(3)22(26)30-24-20(15-16-21(24)25)14-10-12-18(2)11-8-6-9-17-23(27,28)29/h10,14,18-20,27-29H,4-5,7,9,11-13,15-17H2,1-3H3/b14-10+/t18-,19?,20-/m0/s1.
What are the key properties of [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate?
[(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate has a molecular weight of 423.55 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-oxo-5-[(E,4R)-10,10,10-trihydroxy-4-methyldec-1-en-6-ynyl]pyrrolidin-1-yl] 2-methylheptanoate is sourced from PubChem (CID 90426308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).