(2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione

C41H68N4O10S — CID 166149638

About (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione

(2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione (PubChem CID 166149638) has the molecular formula C41H68N4O10S and a molecular weight of 809.08 g/mol. Its IUPAC name is (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione
• PubChem CID: 166149638
• Molecular Formula: C41H68N4O10S
• Molecular Weight: 809.08 g/mol
• Exact Mass: 808.47
• IUPAC Name: (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione
• 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)C(=O)C(C)(C)C(=O)O[C@@H](C)[C@@H]1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
• InChI: InChI=1S/C41H68N4O10S/c1-12-18-44-25-27(2)24-41(8,52-11)36(55-38-34(46)32(42(9)10)23-28(3)53-38)29(4)35(47)40(6,7)39(49)54-30(5)33(44)37(48)43-19-21-45(22-20-43)56(50,51)26-31-16-14-13-15-17-31/h13-17,27-30,32-34,36,38,46H,12,18-26H2,1-11H3/t27-,28-,29+,30+,32+,33-,34-,36-,38+,41-/m1/s1
• InChIKey: PMOOKHDPEJBHIQ-GPPNVKIKSA-N
• XLogP: 3.16
• TPSA: 155.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.08
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione?

The IUPAC name of (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione (CID 166149638) is (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione.

What is the SMILES notation for (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione?

The canonical SMILES for (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione 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)C(=O)C(C)(C)C(=O)O[C@@H](C)[C@@H]1C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.

What is the InChIKey of (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione?

The InChIKey is PMOOKHDPEJBHIQ-GPPNVKIKSA-N. The full InChI is InChI=1S/C41H68N4O10S/c1-12-18-44-25-27(2)24-41(8,52-11)36(55-38-34(46)32(42(9)10)23-28(3)53-38)29(4)35(47)40(6,7)39(49)54-30(5)33(44)37(48)43-19-21-45(22-20-43)56(50,51)26-31-16-14-13-15-17-31/h13-17,27-30,32-34,36,38,46H,12,18-26H2,1-11H3/t27-,28-,29+,30+,32+,33-,34-,36-,38+,41-/m1/s1.

What are the key properties of (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione?

(2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione has a molecular weight of 809.08 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,8R,9R,10R)-3-(4-benzylsulfonylpiperazine-1-carbonyl)-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-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).