CID 118672165

C28H36F2N5O11P — CID 118672165

IUPAC—
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](COc3ccccc3O/[P+]([O-])=N/[C@@H](C)C(=O)O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C28H36F2N5O11P/c1-14(2)20(33-26(41)45-27(4,5)6)22(37)31-19-11-12-35(25(40)32-19)24-28(29,30)21(36)18(44-24)13-43-16-9-7-8-10-17(16)46-47(42)34-15(3)23(38)39/h7-12,14-15,18,20-21,24,36H,13H2,1-6H3,(H,33,41)(H,38,39)(H,31,32,37,40)/t15-,18+,20+,21+,24+/m0/s1
InChIKeyZIPJUQILTCYQEX-VRXPMYQQSA-N
MW687.59 g/mol
LogP2.41
Rot. Bonds12

About CID 118672165

CID 118672165 (PubChem CID 118672165) has the molecular formula C28H36F2N5O11P and a molecular weight of 687.59 g/mol.

Molecular Properties

Compound NameCID 118672165
PubChem CID118672165
Molecular FormulaC28H36F2N5O11P
Molecular Weight687.59 g/mol
Exact Mass687.21
IUPAC Name—
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](COc3ccccc3O/[P+]([O-])=N/[C@@H](C)C(=O)O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C28H36F2N5O11P/c1-14(2)20(33-26(41)45-27(4,5)6)22(37)31-19-11-12-35(25(40)32-19)24-28(29,30)21(36)18(44-24)13-43-16-9-7-8-10-17(16)46-47(42)34-15(3)23(38)39/h7-12,14-15,18,20-21,24,36H,13H2,1-6H3,(H,33,41)(H,38,39)(H,31,32,37,40)/t15-,18+,20+,21+,24+/m0/s1
InChIKeyZIPJUQILTCYQEX-VRXPMYQQSA-N
XLogP2.41
TPSA222.96 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.59
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 118672165?
The IUPAC name of CID 118672165 (CID 118672165) is not available.
What is the SMILES notation for CID 118672165?
The canonical SMILES for CID 118672165 is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccn([C@@H]2O[C@H](COc3ccccc3O/[P+]([O-])=N/[C@@H](C)C(=O)O)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of CID 118672165?
The InChIKey is ZIPJUQILTCYQEX-VRXPMYQQSA-N. The full InChI is InChI=1S/C28H36F2N5O11P/c1-14(2)20(33-26(41)45-27(4,5)6)22(37)31-19-11-12-35(25(40)32-19)24-28(29,30)21(36)18(44-24)13-43-16-9-7-8-10-17(16)46-47(42)34-15(3)23(38)39/h7-12,14-15,18,20-21,24,36H,13H2,1-6H3,(H,33,41)(H,38,39)(H,31,32,37,40)/t15-,18+,20+,21+,24+/m0/s1.
What are the key properties of CID 118672165?
CID 118672165 has a molecular weight of 687.59 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118672165 is sourced from PubChem (CID 118672165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).