[4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone

C42H73N3O7 — CID 172550216

About [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone

[4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 172550216) has the molecular formula C42H73N3O7 and a molecular weight of 732.06 g/mol. Its IUPAC name is [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
• PubChem CID: 172550216
• Molecular Formula: C42H73N3O7
• Molecular Weight: 732.06 g/mol
• Exact Mass: 731.54
• IUPAC Name: [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)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)COC[C@H]1CC1CCN(C(=O)c2cccc(OC)c2)CC1
• InChI: InChI=1S/C42H73N3O7/c1-12-18-45-26-29(2)24-42(7,49-11)38(52-40-37(46)36(43(8)9)21-31(4)51-40)30(3)25-41(5,6)28-50-27-34(45)22-32-16-19-44(20-17-32)39(47)33-14-13-15-35(23-33)48-10/h13-15,23,29-32,34,36-38,40,46H,12,16-22,24-28H2,1-11H3/t29-,30-,31-,34-,36+,37-,38-,40+,42-/m1/s1
• InChIKey: LOHLYMGGMPSNEC-VMSOHEFZSA-N
• XLogP: 6.34
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.06
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The IUPAC name of [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone (CID 172550216) is [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone.

What is the SMILES notation for [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The canonical SMILES for [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)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)COC[C@H]1CC1CCN(C(=O)c2cccc(OC)c2)CC1.

What is the InChIKey of [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

The InChIKey is LOHLYMGGMPSNEC-VMSOHEFZSA-N. The full InChI is InChI=1S/C42H73N3O7/c1-12-18-45-26-29(2)24-42(7,49-11)38(52-40-37(46)36(43(8)9)21-31(4)51-40)30(3)25-41(5,6)28-50-27-34(45)22-32-16-19-44(20-17-32)39(47)33-14-13-15-35(23-33)48-10/h13-15,23,29-32,34,36-38,40,46H,12,16-22,24-28H2,1-11H3/t29-,30-,31-,34-,36+,37-,38-,40+,42-/m1/s1.

What are the key properties of [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone?

[4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 732.06 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R,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-4-propyl-1-oxa-4-azacyclotridec-3-yl]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 172550216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).