(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone

C26H34FN3O10P+ — CID 123672232

IUPAC(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone
SMILESC[C@@H]1NP(=O)(Oc2ccccc2)OCC2OC([N+]3=CCC(=O)N(C(=O)CCCCCCOC1=O)C3=O)[C@](C)(F)[C@@H]2O
InChIInChI=1S/C26H34FN3O10P/c1-17-23(34)37-15-9-4-3-8-12-20(31)30-21(32)13-14-29(25(30)35)24-26(2,27)22(33)19(39-24)16-38-41(36,28-17)40-18-10-6-5-7-11-18/h5-7,10-11,14,17,19,22,24,33H,3-4,8-9,12-13,15-16H2,1-2H3,(H,28,36)/q+1/t17-,19?,22+,24?,26+,41?/m0/s1
InChIKeyNBZHQGNTAWXVPD-SDJNZJTNSA-N
MW598.54 g/mol
LogP2.45
Rot. Bonds2

About (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone

(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone (PubChem CID 123672232) has the molecular formula C26H34FN3O10P+ and a molecular weight of 598.54 g/mol. Its IUPAC name is (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone.

Molecular Properties

Compound Name(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone
PubChem CID123672232
Molecular FormulaC26H34FN3O10P+
Molecular Weight598.54 g/mol
Exact Mass598.20
IUPAC Name(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone
SMILESC[C@@H]1NP(=O)(Oc2ccccc2)OCC2OC([N+]3=CCC(=O)N(C(=O)CCCCCCOC1=O)C3=O)[C@](C)(F)[C@@H]2O
InChIInChI=1S/C26H34FN3O10P/c1-17-23(34)37-15-9-4-3-8-12-20(31)30-21(32)13-14-29(25(30)35)24-26(2,27)22(33)19(39-24)16-38-41(36,28-17)40-18-10-6-5-7-11-18/h5-7,10-11,14,17,19,22,24,33H,3-4,8-9,12-13,15-16H2,1-2H3,(H,28,36)/q+1/t17-,19?,22+,24?,26+,41?/m0/s1
InChIKeyNBZHQGNTAWXVPD-SDJNZJTNSA-N
XLogP2.45
TPSA160.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone?
The IUPAC name of (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone (CID 123672232) is (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone.
What is the SMILES notation for (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone?
The canonical SMILES for (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone is C[C@@H]1NP(=O)(Oc2ccccc2)OCC2OC([N+]3=CCC(=O)N(C(=O)CCCCCCOC1=O)C3=O)[C@](C)(F)[C@@H]2O.
What is the InChIKey of (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone?
The InChIKey is NBZHQGNTAWXVPD-SDJNZJTNSA-N. The full InChI is InChI=1S/C26H34FN3O10P/c1-17-23(34)37-15-9-4-3-8-12-20(31)30-21(32)13-14-29(25(30)35)24-26(2,27)22(33)19(39-24)16-38-41(36,28-17)40-18-10-6-5-7-11-18/h5-7,10-11,14,17,19,22,24,33H,3-4,8-9,12-13,15-16H2,1-2H3,(H,28,36)/q+1/t17-,19?,22+,24?,26+,41?/m0/s1.
What are the key properties of (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone?
(3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone has a molecular weight of 598.54 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,25-trioxa-9,20-diaza-1-azonia-8λ5-phosphatricyclo[18.3.1.12,5]pentacos-1(23)-ene-11,19,21,24-tetrone is sourced from PubChem (CID 123672232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).