9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione

C36H63N5O7 — CID 174230143

About 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione

9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 174230143) has the molecular formula C36H63N5O7 and a molecular weight of 677.93 g/mol. Its IUPAC name is 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 174230143
• Molecular Formula: C36H63N5O7
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.47
• IUPAC Name: 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CCCN1CC(C)CC(C)(OC)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)C(=O)C(C)(C)C(=O)OCC1CCCNCc1cncnc1
• InChI: InChI=1S/C36H63N5O7/c1-11-15-41-21-24(2)17-36(7,45-10)32(48-33-30(42)29(40(8)9)16-25(3)47-33)26(4)31(43)35(5,6)34(44)46-22-28(41)13-12-14-37-18-27-19-38-23-39-20-27/h19-20,23-26,28-30,32-33,37,42H,11-18,21-22H2,1-10H3/t24?,25-,26?,28?,29+,30-,32?,33+,36?/m1/s1
• InChIKey: VGZYEMQRCREZCZ-VNVAEVKJSA-N
• XLogP: 3.46
• TPSA: 135.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The IUPAC name of 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 174230143) is 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione.

What is the SMILES notation for 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The canonical SMILES for 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione is CCCN1CC(C)CC(C)(OC)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)C(=O)C(C)(C)C(=O)OCC1CCCNCc1cncnc1.

What is the InChIKey of 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is VGZYEMQRCREZCZ-VNVAEVKJSA-N. The full InChI is InChI=1S/C36H63N5O7/c1-11-15-41-21-24(2)17-36(7,45-10)32(48-33-30(42)29(40(8)9)16-25(3)47-33)26(4)31(43)35(5,6)34(44)46-22-28(41)13-12-14-37-18-27-19-38-23-39-20-27/h19-20,23-26,28-30,32-33,37,42H,11-18,21-22H2,1-10H3/t24?,25-,26?,28?,29+,30-,32?,33+,36?/m1/s1.

What are the key properties of 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione?

9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 677.93 g/mol, XLogP of 3.46, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-6,8,10,12,12-pentamethyl-4-propyl-3-[3-(pyrimidin-5-ylmethylamino)propyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 174230143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).