benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

C53H79NO7S — CID 67735073

About benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (PubChem CID 67735073) has the molecular formula C53H79NO7S and a molecular weight of 874.28 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
• PubChem CID: 67735073
• Molecular Formula: C53H79NO7S
• Molecular Weight: 874.28 g/mol
• Exact Mass: 873.56
• IUPAC Name: benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
• SMILES: CO[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N(C)S(=O)(=O)c1ccc(C)cc1)C(C)(C)C
• InChI: InChI=1S/C53H79NO7S/c1-35(2)37(4)48(8)28-29-50(10)40-24-25-43-49(9)32-59-34-53(43,41(40)26-27-51(50,11)44(48)46(55)60-31-38-18-16-15-17-19-38)30-42(58-14)45(49)61-33-52(12,47(5,6)7)54(13)62(56,57)39-22-20-36(3)21-23-39/h15-23,26,35,37,40,42-45H,24-25,27-34H2,1-14H3/t37-,40+,42-,43+,44-,45+,48-,49+,50-,51+,52+,53+/m1/s1
• InChIKey: WIQJOTNIWYLRJS-DCTLUIHFSA-N
• XLogP: 11.07
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.28
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (CID 67735073) is benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate.

What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is CO[C@@H]1C[C@@]23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC[C@](C)(N(C)S(=O)(=O)c1ccc(C)cc1)C(C)(C)C.

What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

The InChIKey is WIQJOTNIWYLRJS-DCTLUIHFSA-N. The full InChI is InChI=1S/C53H79NO7S/c1-35(2)37(4)48(8)28-29-50(10)40-24-25-43-49(9)32-59-34-53(43,41(40)26-27-51(50,11)44(48)46(55)60-31-38-18-16-15-17-19-38)30-42(58-14)45(49)61-33-52(12,47(5,6)7)54(13)62(56,57)39-22-20-36(3)21-23-39/h15-23,26,35,37,40,42-45H,24-25,27-34H2,1-14H3/t37-,40+,42-,43+,44-,45+,48-,49+,50-,51+,52+,53+/m1/s1.

What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate?

benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate has a molecular weight of 874.28 g/mol, XLogP of 11.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R)-2,3,3-trimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]butoxy]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is sourced from PubChem (CID 67735073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).