(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione

C27H34FN4O9P — CID 123172347

IUPAC(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione
SMILESC[C@@H]1N[P@@](=O)(Oc2ccccc2)OCC2OC(n3ccc(nc3=O)NC(=O)CCC=CCCCOC1=O)[C@](C)(F)[C@@H]2O
InChIInChI=1S/C27H34FN4O9P/c1-18-24(35)38-16-10-5-3-4-9-13-22(33)29-21-14-15-32(26(36)30-21)25-27(2,28)23(34)20(40-25)17-39-42(37,31-18)41-19-11-7-6-8-12-19/h3-4,6-8,11-12,14-15,18,20,23,25,34H,5,9-10,13,16-17H2,1-2H3,(H,31,37)(H,29,30,33,36)/t18-,20?,23+,25?,27+,42-/m0/s1
InChIKeyOEJMORBTWIGREU-BOYHFXCISA-N
MW608.56 g/mol
LogP3.02
Rot. Bonds2

About (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione

(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione (PubChem CID 123172347) has the molecular formula C27H34FN4O9P and a molecular weight of 608.56 g/mol. Its IUPAC name is (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione.

Molecular Properties

Compound Name(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione
PubChem CID123172347
Molecular FormulaC27H34FN4O9P
Molecular Weight608.56 g/mol
Exact Mass608.20
IUPAC Name(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione
SMILESC[C@@H]1N[P@@](=O)(Oc2ccccc2)OCC2OC(n3ccc(nc3=O)NC(=O)CCC=CCCCOC1=O)[C@](C)(F)[C@@H]2O
InChIInChI=1S/C27H34FN4O9P/c1-18-24(35)38-16-10-5-3-4-9-13-22(33)29-21-14-15-32(26(36)30-21)25-27(2,28)23(34)20(40-25)17-39-42(37,31-18)41-19-11-7-6-8-12-19/h3-4,6-8,11-12,14-15,18,20,23,25,34H,5,9-10,13,16-17H2,1-2H3,(H,31,37)(H,29,30,33,36)/t18-,20?,23+,25?,27+,42-/m0/s1
InChIKeyOEJMORBTWIGREU-BOYHFXCISA-N
XLogP3.02
TPSA167.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.56
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione?
The IUPAC name of (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione (CID 123172347) is (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione.
What is the SMILES notation for (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione?
The canonical SMILES for (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione is C[C@@H]1N[P@@](=O)(Oc2ccccc2)OCC2OC(n3ccc(nc3=O)NC(=O)CCC=CCCCOC1=O)[C@](C)(F)[C@@H]2O.
What is the InChIKey of (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione?
The InChIKey is OEJMORBTWIGREU-BOYHFXCISA-N. The full InChI is InChI=1S/C27H34FN4O9P/c1-18-24(35)38-16-10-5-3-4-9-13-22(33)29-21-14-15-32(26(36)30-21)25-27(2,28)23(34)20(40-25)17-39-42(37,31-18)41-19-11-7-6-8-12-19/h3-4,6-8,11-12,14-15,18,20,23,25,34H,5,9-10,13,16-17H2,1-2H3,(H,31,37)(H,29,30,33,36)/t18-,20?,23+,25?,27+,42-/m0/s1.
What are the key properties of (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione?
(3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione has a molecular weight of 608.56 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,8S,10S)-3-fluoro-4-hydroxy-3,10-dimethyl-8-oxo-8-phenoxy-7,12,27-trioxa-1,9,21,23-tetraza-8λ5-phosphatricyclo[20.2.2.12,5]heptacosa-16,22,25-triene-11,20,24-trione is sourced from PubChem (CID 123172347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).