12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide

C21H33NO7 — CID 162860342

IUPAC12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide
SMILESO=C(C=CCCCCCCCCCO)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H](O)[C@@H]2O
InChIInChI=1S/C21H33NO7/c23-13-9-7-5-3-1-2-4-6-8-10-18(26)22-15-14-21(29-20(15)28)17(25)12-11-16(24)19(21)27/h8,10-12,15-16,19-20,23-24,27-28H,1-7,9,13-14H2,(H,22,26)/t15-,16+,19-,20+,21+/m0/s1
InChIKeyDQJCNOUNYPRLKJ-ILACCBGSSA-N
MW411.50 g/mol
LogP0.48
Rot. Bonds11

About 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide

12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide (PubChem CID 162860342) has the molecular formula C21H33NO7 and a molecular weight of 411.50 g/mol. Its IUPAC name is 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide.

Molecular Properties

Compound Name12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide
PubChem CID162860342
Molecular FormulaC21H33NO7
Molecular Weight411.50 g/mol
Exact Mass411.23
IUPAC Name12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide
SMILESO=C(C=CCCCCCCCCCO)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H](O)[C@@H]2O
InChIInChI=1S/C21H33NO7/c23-13-9-7-5-3-1-2-4-6-8-10-18(26)22-15-14-21(29-20(15)28)17(25)12-11-16(24)19(21)27/h8,10-12,15-16,19-20,23-24,27-28H,1-7,9,13-14H2,(H,22,26)/t15-,16+,19-,20+,21+/m0/s1
InChIKeyDQJCNOUNYPRLKJ-ILACCBGSSA-N
XLogP0.48
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide?
The IUPAC name of 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide (CID 162860342) is 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide.
What is the SMILES notation for 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide?
The canonical SMILES for 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide is O=C(C=CCCCCCCCCCO)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H](O)[C@@H]2O.
What is the InChIKey of 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide?
The InChIKey is DQJCNOUNYPRLKJ-ILACCBGSSA-N. The full InChI is InChI=1S/C21H33NO7/c23-13-9-7-5-3-1-2-4-6-8-10-18(26)22-15-14-21(29-20(15)28)17(25)12-11-16(24)19(21)27/h8,10-12,15-16,19-20,23-24,27-28H,1-7,9,13-14H2,(H,22,26)/t15-,16+,19-,20+,21+/m0/s1.
What are the key properties of 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide?
12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide has a molecular weight of 411.50 g/mol, XLogP of 0.48, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-N-[(2R,3S,5S,9R,10S)-2,9,10-trihydroxy-6-oxo-1-oxaspiro[4.5]dec-7-en-3-yl]dodec-2-enamide is sourced from PubChem (CID 162860342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).