benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate

C41H67N3O9 — CID 174011001

About benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate

benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate (PubChem CID 174011001) has the molecular formula C41H67N3O9 and a molecular weight of 746.00 g/mol. Its IUPAC name is benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate
• PubChem CID: 174011001
• Molecular Formula: C41H67N3O9
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.49
• IUPAC Name: benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C(=O)OCc2ccccc2)C(C2CCN(C(C)C)CC2)COC(=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/C41H67N3O9/c1-26(2)43-19-17-31(18-20-43)33-25-50-38(47)40(6,7)35(46)29(5)36(53-37-34(45)32(42(9)10)21-28(4)52-37)41(8,49-11)22-27(3)23-44(33)39(48)51-24-30-15-13-12-14-16-30/h12-16,26-29,31-34,36-37,45H,17-25H2,1-11H3/t27-,28-,29+,32+,33?,34-,36-,37+,41-/m1/s1
• InChIKey: LAXPMBPBWMTZLI-DMUWNNSLSA-N
• XLogP: 5.14
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate?

The IUPAC name of benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate (CID 174011001) is benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate.

What is the SMILES notation for benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate?

The canonical SMILES for benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate is CO[C@]1(C)C[C@@H](C)CN(C(=O)OCc2ccccc2)C(C2CCN(C(C)C)CC2)COC(=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 benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate?

The InChIKey is LAXPMBPBWMTZLI-DMUWNNSLSA-N. The full InChI is InChI=1S/C41H67N3O9/c1-26(2)43-19-17-31(18-20-43)33-25-50-38(47)40(6,7)35(46)29(5)36(53-37-34(45)32(42(9)10)21-28(4)52-37)41(8,49-11)22-27(3)23-44(33)39(48)51-24-30-15-13-12-14-16-30/h12-16,26-29,31-34,36-37,45H,17-25H2,1-11H3/t27-,28-,29+,32+,33?,34-,36-,37+,41-/m1/s1.

What are the key properties of benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate?

benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate has a molecular weight of 746.00 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-11,13-dioxo-3-(1-propan-2-ylpiperidin-4-yl)-1-oxa-4-azacyclotridecane-4-carboxylate is sourced from PubChem (CID 174011001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).