[4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone

C40H70N4O8S — CID 172550195

About [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone (PubChem CID 172550195) has the molecular formula C40H70N4O8S and a molecular weight of 767.09 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone
• PubChem CID: 172550195
• Molecular Formula: C40H70N4O8S
• Molecular Weight: 767.09 g/mol
• Exact Mass: 766.49
• IUPAC Name: [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone
• SMILES: CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)CC(C)(C)CO[C@@H](C)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C40H70N4O8S/c1-12-18-43-26-28(2)24-40(8,49-11)36(52-38-35(45)33(41(9)10)23-30(4)51-38)29(3)25-39(6,7)27-50-31(5)34(43)37(46)42-19-21-44(22-20-42)53(47,48)32-16-14-13-15-17-32/h13-17,28-31,33-36,38,45H,12,18-27H2,1-11H3/t28-,29-,30-,31+,33+,34-,35-,36-,38+,40-/m1/s1
• InChIKey: LEFZKRGOWDBQDE-OCFLHLOYSA-N
• XLogP: 4.31
• TPSA: 121.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.09
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone?

The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone (CID 172550195) is [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone.

What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone?

The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone is CCCN1C[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H](C)CC(C)(C)CO[C@@H](C)[C@@H]1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone?

The InChIKey is LEFZKRGOWDBQDE-OCFLHLOYSA-N. The full InChI is InChI=1S/C40H70N4O8S/c1-12-18-43-26-28(2)24-40(8,49-11)36(52-38-35(45)33(41(9)10)23-30(4)51-38)29(3)25-39(6,7)27-50-31(5)34(43)37(46)42-19-21-44(22-20-42)53(47,48)32-16-14-13-15-17-32/h13-17,28-31,33-36,38,45H,12,18-27H2,1-11H3/t28-,29-,30-,31+,33+,34-,35-,36-,38+,40-/m1/s1.

What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone?

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone has a molecular weight of 767.09 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S,3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,6,8,10,12,12-hexamethyl-4-propyl-1-oxa-4-azacyclotridec-3-yl]methanone is sourced from PubChem (CID 172550195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).