(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one

C31H36F2N5O9P — CID 72705518

IUPAC(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one
SMILESC[C@H]1NP(=O)(Oc2ccc3ccccc3c2)OC[C@H]2O[C@@H](c3cnc4c(ncnn34)OCC(F)(F)CCCCCOC1=O)[C@](C)(O)[C@@H]2O
InChIInChI=1S/C31H36F2N5O9P/c1-19-29(40)43-13-7-3-6-12-31(32,33)17-44-28-27-34-15-23(38(27)36-18-35-28)26-30(2,41)25(39)24(46-26)16-45-48(42,37-19)47-22-11-10-20-8-4-5-9-21(20)14-22/h4-5,8-11,14-15,18-19,24-26,39,41H,3,6-7,12-13,16-17H2,1-2H3,(H,37,42)/t19-,24-,25-,26+,30-,48?/m1/s1
InChIKeyDEHBHRBRXGIJSA-XWTRYKATSA-N
MW691.63 g/mol
LogP4.14
Rot. Bonds2

About (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one

(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one (PubChem CID 72705518) has the molecular formula C31H36F2N5O9P and a molecular weight of 691.63 g/mol. Its IUPAC name is (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one.

Molecular Properties

Compound Name(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one
PubChem CID72705518
Molecular FormulaC31H36F2N5O9P
Molecular Weight691.63 g/mol
Exact Mass691.22
IUPAC Name(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one
SMILESC[C@H]1NP(=O)(Oc2ccc3ccccc3c2)OC[C@H]2O[C@@H](c3cnc4c(ncnn34)OCC(F)(F)CCCCCOC1=O)[C@](C)(O)[C@@H]2O
InChIInChI=1S/C31H36F2N5O9P/c1-19-29(40)43-13-7-3-6-12-31(32,33)17-44-28-27-34-15-23(38(27)36-18-35-28)26-30(2,41)25(39)24(46-26)16-45-48(42,37-19)47-22-11-10-20-8-4-5-9-21(20)14-22/h4-5,8-11,14-15,18-19,24-26,39,41H,3,6-7,12-13,16-17H2,1-2H3,(H,37,42)/t19-,24-,25-,26+,30-,48?/m1/s1
InChIKeyDEHBHRBRXGIJSA-XWTRYKATSA-N
XLogP4.14
TPSA175.86 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.63
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one?
The IUPAC name of (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one (CID 72705518) is (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one.
What is the SMILES notation for (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one?
The canonical SMILES for (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one is C[C@H]1NP(=O)(Oc2ccc3ccccc3c2)OC[C@H]2O[C@@H](c3cnc4c(ncnn34)OCC(F)(F)CCCCCOC1=O)[C@](C)(O)[C@@H]2O.
What is the InChIKey of (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one?
The InChIKey is DEHBHRBRXGIJSA-XWTRYKATSA-N. The full InChI is InChI=1S/C31H36F2N5O9P/c1-19-29(40)43-13-7-3-6-12-31(32,33)17-44-28-27-34-15-23(38(27)36-18-35-28)26-30(2,41)25(39)24(46-26)16-45-48(42,37-19)47-22-11-10-20-8-4-5-9-21(20)14-22/h4-5,8-11,14-15,18-19,24-26,39,41H,3,6-7,12-13,16-17H2,1-2H3,(H,37,42)/t19-,24-,25-,26+,30-,48?/m1/s1.
What are the key properties of (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one?
(1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one has a molecular weight of 691.63 g/mol, XLogP of 4.14, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21R,26R,27R,28R)-13,13-difluoro-27,28-dihydroxy-21,28-dimethyl-23-naphthalen-2-yloxy-23-oxo-11,19,24,29-tetraoxa-4,6,7,9,22-pentaza-23λ5-phosphatetracyclo[24.2.1.02,6.05,10]nonacosa-2,4,7,9-tetraen-20-one is sourced from PubChem (CID 72705518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).