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

C53H77NO8S — CID 140549952

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

benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (PubChem CID 140549952) has the molecular formula C53H77NO8S and a molecular weight of 888.26 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
• PubChem CID: 140549952
• Molecular Formula: C53H77NO8S
• Molecular Weight: 888.26 g/mol
• Exact Mass: 887.54
• IUPAC Name: benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate
• SMILES: CCN(C1(CO[C@H]2[C@H](OC)C[C@@]34COCC2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C53H77NO8S/c1-11-54(63(56,57)40-19-17-37(4)18-20-40)52(27-29-59-30-28-52)34-62-46-43(58-10)31-53-35-60-33-49(46,7)44(53)22-21-41-42(53)23-24-51(9)45(47(55)61-32-39-15-13-12-14-16-39)48(6,38(5)36(2)3)25-26-50(41,51)8/h12-20,23,36,38,41,43-46H,11,21-22,24-35H2,1-10H3/t38-,41+,43-,44+,45-,46+,48-,49?,50-,51+,53+/m1/s1
• InChIKey: QQFISUQEEWRNML-SWYCEMDASA-N
• XLogP: 10.20
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.26
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate (CID 140549952) is benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-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,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is CCN(C1(CO[C@H]2[C@H](OC)C[C@@]34COCC2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)OCc4ccccc4)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCOCC1)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is QQFISUQEEWRNML-SWYCEMDASA-N. The full InChI is InChI=1S/C53H77NO8S/c1-11-54(63(56,57)40-19-17-37(4)18-20-40)52(27-29-59-30-28-52)34-62-46-43(58-10)31-53-35-60-33-49(46,7)44(53)22-21-41-42(53)23-24-51(9)45(47(55)61-32-39-15-13-12-14-16-39)48(6,38(5)36(2)3)25-26-50(41,51)8/h12-20,23,36,38,41,43-46H,11,21-22,24-35H2,1-10H3/t38-,41+,43-,44+,45-,46+,48-,49?,50-,51+,53+/m1/s1.

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

benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate has a molecular weight of 888.26 g/mol, XLogP of 10.20, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[4-[ethyl-(4-methylphenyl)sulfonylamino]oxan-4-yl]methoxy]-20-methoxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylate is sourced from PubChem (CID 140549952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).