(2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione

C38H64N4O9S — CID 166149416

About (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione

(2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149416) has the molecular formula C38H64N4O9S and a molecular weight of 753.02 g/mol. Its IUPAC name is (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149416
• Molecular Formula: C38H64N4O9S
• Molecular Weight: 753.02 g/mol
• Exact Mass: 752.44
• IUPAC Name: (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(S(=O)(=O)c3ccccc3)CC2)[C@H](C)OC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C38H64N4O9S/c1-25-22-38(7,48-11)34(51-35-32(43)30(39(8)9)21-26(2)49-35)27(3)33(44)37(5,6)36(45)50-28(4)31(40(10)23-25)24-41-17-19-42(20-18-41)52(46,47)29-15-13-12-14-16-29/h12-16,25-28,30-32,34-35,43H,17-24H2,1-11H3/t25-,26-,27+,28+,30+,31+,32-,34-,35+,38-/m1/s1
• InChIKey: DFQJDQKDYXKUMC-OLURGDNDSA-N
• XLogP: 2.71
• TPSA: 138.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.02
LogP ≤ 5	2.71
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,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149416) is (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(S(=O)(=O)c3ccccc3)CC2)[C@H](C)OC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

What is the InChIKey of (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is DFQJDQKDYXKUMC-OLURGDNDSA-N. The full InChI is InChI=1S/C38H64N4O9S/c1-25-22-38(7,48-11)34(51-35-32(43)30(39(8)9)21-26(2)49-35)27(3)33(44)37(5,6)36(45)50-28(4)31(40(10)23-25)24-41-17-19-42(20-18-41)52(46,47)29-15-13-12-14-16-29/h12-16,25-28,30-32,34-35,43H,17-24H2,1-11H3/t25-,26-,27+,28+,30+,31+,32-,34-,35+,38-/m1/s1.

What are the key properties of (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

(2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 753.02 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6R,8R,9R,10R)-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-2,4,6,8,10,12,12-heptamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).