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

C39H66N4O8 — CID 166149492

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

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149492) has the molecular formula C39H66N4O8 and a molecular weight of 718.98 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149492
• Molecular Formula: C39H66N4O8
• Molecular Weight: 718.98 g/mol
• Exact Mass: 718.49
• IUPAC Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: COc1cccc(CN2CCN(C[C@@H]3COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(OC)C[C@@H](C)CN3C)CC2)c1
• InChI: InChI=1S/C39H66N4O8/c1-26-21-39(6,48-11)35(51-36-33(44)32(40(7)8)19-27(2)50-36)28(3)34(45)38(4,5)37(46)49-25-30(41(9)22-26)24-43-17-15-42(16-18-43)23-29-13-12-14-31(20-29)47-10/h12-14,20,26-28,30,32-33,35-36,44H,15-19,21-25H2,1-11H3/t26-,27-,28+,30-,32+,33-,35-,36+,39-/m1/s1
• InChIKey: YFJDYHIMFWHIGJ-BRQMMLOXSA-N
• XLogP: 3.14
• TPSA: 113.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.98
LogP ≤ 5	3.14
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 (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149492) is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione.

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

The canonical SMILES for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is COc1cccc(CN2CCN(C[C@@H]3COC(=O)C(C)(C)C(=O)[C@H](C)[C@@H](O[C@@H]4O[C@H](C)C[C@H](N(C)C)[C@H]4O)[C@](C)(OC)C[C@@H](C)CN3C)CC2)c1.

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

The InChIKey is YFJDYHIMFWHIGJ-BRQMMLOXSA-N. The full InChI is InChI=1S/C39H66N4O8/c1-26-21-39(6,48-11)35(51-36-33(44)32(40(7)8)19-27(2)50-36)28(3)34(45)38(4,5)37(46)49-25-30(41(9)22-26)24-43-17-15-42(16-18-43)23-29-13-12-14-31(20-29)47-10/h12-14,20,26-28,30,32-33,35-36,44H,15-19,21-25H2,1-11H3/t26-,27-,28+,30-,32+,33-,35-,36+,39-/m1/s1.

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

(3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 718.98 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-3-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-4,6,8,10,12,12-hexamethyl-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).