[(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate

C63H69N3O9 — CID 147904027

About [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate (PubChem CID 147904027) has the molecular formula C63H69N3O9 and a molecular weight of 1012.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate
• PubChem CID: 147904027
• Molecular Formula: C63H69N3O9
• Molecular Weight: 1012.26 g/mol
• Exact Mass: 1011.50
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate
• SMILES: Cc1cc(/C=C/CCN2CCCC3(CCNCC3)C2)ccc1CC1=C(C(C)C)CN=C1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1CC(=O)c1ccccc1
• InChI: InChI=1S/C63H69N3O9/c1-43(2)53-40-65-58(51(53)38-50-29-28-45(37-44(50)3)19-16-17-35-66-36-18-30-63(42-66)31-33-64-34-32-63)75-62-52(39-54(67)46-20-8-4-9-21-46)56(73-60(69)48-24-12-6-13-25-48)57(74-61(70)49-26-14-7-15-27-49)55(72-62)41-71-59(68)47-22-10-5-11-23-47/h4-16,19-29,37,43,52,55-57,62,64H,17-18,30-36,38-42H2,1-3H3/b19-16+/t52-,55-,56-,57-,62+/m1/s1
• InChIKey: IEVIAOFLBFBUIE-VEFJFIPYSA-N
• XLogP: 10.71
• TPSA: 142.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.26
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate (CID 147904027) is [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate is Cc1cc(/C=C/CCN2CCCC3(CCNCC3)C2)ccc1CC1=C(C(C)C)CN=C1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1CC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate?

The InChIKey is IEVIAOFLBFBUIE-VEFJFIPYSA-N. The full InChI is InChI=1S/C63H69N3O9/c1-43(2)53-40-65-58(51(53)38-50-29-28-45(37-44(50)3)19-16-17-35-66-36-18-30-63(42-66)31-33-64-34-32-63)75-62-52(39-54(67)46-20-8-4-9-21-46)56(73-60(69)48-24-12-6-13-25-48)57(74-61(70)49-26-14-7-15-27-49)55(72-62)41-71-59(68)47-22-10-5-11-23-47/h4-16,19-29,37,43,52,55-57,62,64H,17-18,30-36,38-42H2,1-3H3/b19-16+/t52-,55-,56-,57-,62+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate?

[(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate has a molecular weight of 1012.26 g/mol, XLogP of 10.71, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-dibenzoyloxy-6-[[4-[[4-[(E)-4-(2,9-diazaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-3-propan-2-yl-2H-pyrrol-5-yl]oxy]-5-phenacyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 147904027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).