[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate

C41H36N2O11 — CID 139235567

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate (PubChem CID 139235567) has the molecular formula C41H36N2O11 and a molecular weight of 732.74 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 139235567
• Molecular Formula: C41H36N2O11
• Molecular Weight: 732.74 g/mol
• Exact Mass: 732.23
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
• SMILES: COc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2C#N)cc1
• InChI: InChI=1S/C41H36N2O11/c1-22(44)49-21-36-37(50-23(2)45)38(51-24(3)46)39(52-25(4)47)41(53-36)54-40-34(20-42)33(27-12-15-30(48-5)16-13-27)19-35(43-40)29-14-17-32-28(18-29)11-10-26-8-6-7-9-31(26)32/h6-19,36-39,41H,21H2,1-5H3/t36-,37+,38+,39-,41+/m1/s1
• InChIKey: BWSADTJZVFQXCJ-FXWJQBGMSA-N
• XLogP: 6.06
• TPSA: 169.57 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.74
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate (CID 139235567) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate is COc1ccc(-c2cc(-c3ccc4c(ccc5ccccc54)c3)nc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2C#N)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is BWSADTJZVFQXCJ-FXWJQBGMSA-N. The full InChI is InChI=1S/C41H36N2O11/c1-22(44)49-21-36-37(50-23(2)45)38(51-24(3)46)39(52-25(4)47)41(53-36)54-40-34(20-42)33(27-12-15-30(48-5)16-13-27)19-35(43-40)29-14-17-32-28(18-29)11-10-26-8-6-7-9-31(26)32/h6-19,36-39,41H,21H2,1-5H3/t36-,37+,38+,39-,41+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 732.74 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-cyano-4-(4-methoxyphenyl)-6-phenanthren-2-yl-2-pyridinyl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139235567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).