(3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione

C37H61N5O8 — CID 166149589

About (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione (PubChem CID 166149589) has the molecular formula C37H61N5O8 and a molecular weight of 703.92 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione.

Molecular Properties

• Compound Name: (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione
• PubChem CID: 166149589
• Molecular Formula: C37H61N5O8
• Molecular Weight: 703.92 g/mol
• Exact Mass: 703.45
• IUPAC Name: (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione
• 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)C(=O)C(C)(C)C(=O)OC[C@H]1CCC(=O)N1Cc2cncnc2C1
• InChI: InChI=1S/C37H61N5O8/c1-11-14-41-18-23(2)16-37(7,47-10)33(50-34-31(44)29(40(8)9)15-24(3)49-34)25(4)32(45)36(5,6)35(46)48-21-27(41)12-13-30(43)42-19-26-17-38-22-39-28(26)20-42/h17,22-25,27,29,31,33-34,44H,11-16,18-21H2,1-10H3/t23-,24-,25+,27-,29+,31-,33-,34+,37-/m1/s1
• InChIKey: QOQTUEKJWMEMDI-RYEOKQGBSA-N
• XLogP: 3.21
• TPSA: 143.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.92
LogP ≤ 5	3.21
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)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione?

The IUPAC name of (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione (CID 166149589) is (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione.

What is the SMILES notation for (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione?

The canonical SMILES for (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione 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)C(=O)C(C)(C)C(=O)OC[C@H]1CCC(=O)N1Cc2cncnc2C1.

What is the InChIKey of (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione?

The InChIKey is QOQTUEKJWMEMDI-RYEOKQGBSA-N. The full InChI is InChI=1S/C37H61N5O8/c1-11-14-41-18-23(2)16-37(7,47-10)33(50-34-31(44)29(40(8)9)15-24(3)49-34)25(4)32(45)36(5,6)35(46)48-21-27(41)12-13-30(43)42-19-26-17-38-22-39-28(26)20-42/h17,22-25,27,29,31,33-34,44H,11-16,18-21H2,1-10H3/t23-,24-,25+,27-,29+,31-,33-,34+,37-/m1/s1.

What are the key properties of (3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione?

(3R,6R,8R,9R,10R)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione has a molecular weight of 703.92 g/mol, XLogP of 3.21, 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)-3-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-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-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).