benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine

C102H150N2O14S2 — CID 159076086

About benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine

benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 159076086) has the molecular formula C102H150N2O14S2 and a molecular weight of 1692.46 g/mol. Its IUPAC name is benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

• Compound Name: benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine
• PubChem CID: 159076086
• Molecular Formula: C102H150N2O14S2
• Molecular Weight: 1692.46 g/mol
• Exact Mass: 1691.05
• IUPAC Name: benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine
• SMILES: CCC(CC)(CO[C@H]1[C@H](OC)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)NS(=O)(=O)c1ccc(C)cc1.CCC1(CC)CN1S(=O)(=O)c1ccc(C)cc1.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]1O
• InChI: InChI=1S/C51H75NO7S.C38H56O5.C13H19NO2S/c1-12-50(13-2,52-60(54,55)38-21-19-35(5)20-22-38)32-59-44-41(56-11)29-51-33-57-31-47(44,8)42(51)24-23-39-40(51)25-26-49(10)43(45(53)58-30-37-17-15-14-16-18-37)46(7,36(6)34(3)4)27-28-48(39,49)9;1-24(2)25(3)34(4)18-19-36(6)27-14-15-30-35(5)22-42-23-38(30,20-29(41-8)32(35)39)28(27)16-17-37(36,7)31(34)33(40)43-21-26-12-10-9-11-13-26;1-4-13(5-2)10-14(13)17(15,16)12-8-6-11(3)7-9-12/h14-22,25,34,36,39,41-44,52H,12-13,23-24,26-33H2,1-11H3;9-13,16,24-25,27,29-32,39H,14-15,17-23H2,1-8H3;6-9H,4-5,10H2,1-3H3/t36-,39+,41-,42+,43-,44+,46-,47-,48-,49+,51+;25-,27+,29-,30+,31-,32+,34-,35-,36-,37+,38+;/m11./s1
• InChIKey: KAGPHILUPMBDPL-VYVWJTBSSA-N
• XLogP: 20.65
• TPSA: 202.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.46
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine?

The IUPAC name of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine (CID 159076086) is benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine.

What is the SMILES notation for benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine?

The canonical SMILES for benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine is CCC(CC)(CO[C@H]1[C@H](OC)C[C@@]23COC[C@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)OCc3ccccc3)[C@@](C)([C@H](C)C(C)C)CC[C@]12C)NS(=O)(=O)c1ccc(C)cc1.CCC1(CC)CN1S(=O)(=O)c1ccc(C)cc1.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]1O.

What is the InChIKey of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine?

The InChIKey is KAGPHILUPMBDPL-VYVWJTBSSA-N. The full InChI is InChI=1S/C51H75NO7S.C38H56O5.C13H19NO2S/c1-12-50(13-2,52-60(54,55)38-21-19-35(5)20-22-38)32-59-44-41(56-11)29-51-33-57-31-47(44,8)42(51)24-23-39-40(51)25-26-49(10)43(45(53)58-30-37-17-15-14-16-18-37)46(7,36(6)34(3)4)27-28-48(39,49)9;1-24(2)25(3)34(4)18-19-36(6)27-14-15-30-35(5)22-42-23-38(30,20-29(41-8)32(35)39)28(27)16-17-37(36,7)31(34)33(40)43-21-26-12-10-9-11-13-26;1-4-13(5-2)10-14(13)17(15,16)12-8-6-11(3)7-9-12/h14-22,25,34,36,39,41-44,52H,12-13,23-24,26-33H2,1-11H3;9-13,16,24-25,27,29-32,39H,14-15,17-23H2,1-8H3;6-9H,4-5,10H2,1-3H3/t36-,39+,41-,42+,43-,44+,46-,47-,48-,49+,51+;25-,27+,29-,30+,31-,32+,34-,35-,36-,37+,38+;/m11./s1.

What are the key properties of benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine?

benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 1692.46 g/mol, XLogP of 20.65, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[2-ethyl-2-[(4-methylphenyl)sulfonylamino]butoxy]-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,15S,20R,21R)-21-hydroxy-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;2,2-diethyl-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 159076086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).