[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

C40H48N2O10 — CID 5319507

About [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate

[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate (PubChem CID 5319507) has the molecular formula C40H48N2O10 and a molecular weight of 716.83 g/mol. Its IUPAC name is [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
• PubChem CID: 5319507
• Molecular Formula: C40H48N2O10
• Molecular Weight: 716.83 g/mol
• Exact Mass: 716.33
• IUPAC Name: [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate
• SMILES: CN[C@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@H]2[C@]12CO2)C3(C)C)c1ccccc1
• InChI: InChI=1S/C40H48N2O10/c1-22-29(45)18-27-33(49-23(2)43)35-39(6,16-15-30(40(35)21-48-40)51-31(46)19-28(41-7)25-12-9-8-10-13-25)36(52-37(47)26-14-11-17-42-20-26)34(50-24(3)44)32(22)38(27,4)5/h8-14,17,20,27-28,30,33-36,41H,15-16,18-19,21H2,1-7H3/t27-,28+,30-,33+,34+,35-,36-,39+,40-/m0/s1
• InChIKey: WBELIWHXAWQQHE-CUIILJKRSA-N
• XLogP: 4.86
• TPSA: 159.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.83
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate?

The IUPAC name of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate (CID 5319507) is [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate.

What is the SMILES notation for [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate?

The canonical SMILES for [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate is CN[C@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](OC(=O)c3cccnc3)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@H]2[C@]12CO2)C3(C)C)c1ccccc1.

What is the InChIKey of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate?

The InChIKey is WBELIWHXAWQQHE-CUIILJKRSA-N. The full InChI is InChI=1S/C40H48N2O10/c1-22-29(45)18-27-33(49-23(2)43)35-39(6,16-15-30(40(35)21-48-40)51-31(46)19-28(41-7)25-12-9-8-10-13-25)36(52-37(47)26-14-11-17-42-20-26)34(50-24(3)44)32(22)38(27,4)5/h8-14,17,20,27-28,30,33-36,41H,15-16,18-19,21H2,1-7H3/t27-,28+,30-,33+,34+,35-,36-,39+,40-/m0/s1.

What are the key properties of [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate?

[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate has a molecular weight of 716.83 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',10'-diacetyloxy-8',12',15',15'-tetramethyl-5'-[(3R)-3-(methylamino)-3-phenylpropanoyl]oxy-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-9'-yl] pyridine-3-carboxylate is sourced from PubChem (CID 5319507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).