(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one

C32H45FN5O9P — CID 72704167

About (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one

(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one (PubChem CID 72704167) has the molecular formula C32H45FN5O9P and a molecular weight of 693.71 g/mol. Its IUPAC name is (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one.

Molecular Properties

• Compound Name: (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one
• PubChem CID: 72704167
• Molecular Formula: C32H45FN5O9P
• Molecular Weight: 693.71 g/mol
• Exact Mass: 693.29
• IUPAC Name: (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one
• SMILES: CC(C)C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(ncnc43)OCCCCCCC(C)(C)COC1=O)[C@@](O)(F)[C@@H]2O
• InChI: InChI=1S/C32H45FN5O9P/c1-21(2)16-23-29(40)44-18-31(3,4)14-10-5-6-11-15-43-28-25-27(34-19-35-28)38(20-36-25)30-32(33,41)26(39)24(46-30)17-45-48(42,37-23)47-22-12-8-7-9-13-22/h7-9,12-13,19-21,23-24,26,30,39,41H,5-6,10-11,14-18H2,1-4H3,(H,37,42)/t23-,24-,26-,30-,32-,48?/m1/s1
• InChIKey: PGFDWNMJAGGZKQ-DKKHVCRPSA-N
• XLogP: 4.86
• TPSA: 176.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

The IUPAC name of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one (CID 72704167) is (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one.

What is the SMILES notation for (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

The canonical SMILES for (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one is CC(C)C[C@H]1NP(=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(ncnc43)OCCCCCCC(C)(C)COC1=O)[C@@](O)(F)[C@@H]2O.

What is the InChIKey of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

The InChIKey is PGFDWNMJAGGZKQ-DKKHVCRPSA-N. The full InChI is InChI=1S/C32H45FN5O9P/c1-21(2)16-23-29(40)44-18-31(3,4)14-10-5-6-11-15-43-28-25-27(34-19-35-28)38(20-36-25)30-32(33,41)26(39)24(46-30)17-45-48(42,37-23)47-22-12-8-7-9-13-22/h7-9,12-13,19-21,23-24,26,30,39,41H,5-6,10-11,14-18H2,1-4H3,(H,37,42)/t23-,24-,26-,30-,32-,48?/m1/s1.

What are the key properties of (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one?

(1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one has a molecular weight of 693.71 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,27R,28R,29S)-29-fluoro-28,29-dihydroxy-18,18-dimethyl-22-(2-methylpropyl)-24-oxo-24-phenoxy-11,20,25,30-tetraoxa-2,4,7,9,23-pentaza-24λ5-phosphatetracyclo[25.2.1.02,6.05,10]triaconta-3,5,7,9-tetraen-21-one is sourced from PubChem (CID 72704167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).