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

C37H63N5O7 — CID 166149631

About (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 166149631) has the molecular formula C37H63N5O7 and a molecular weight of 689.94 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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• PubChem CID: 166149631
• Molecular Formula: C37H63N5O7
• Molecular Weight: 689.94 g/mol
• Exact Mass: 689.47
• IUPAC Name: (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione
• SMILES: CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(Cc3cccnc3)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/C37H63N5O7/c1-25-19-37(6,46-10)33(49-34-31(43)30(39(7)8)18-26(2)48-34)27(3)32(44)36(4,5)35(45)47-24-29(40(9)21-25)23-42-16-14-41(15-17-42)22-28-12-11-13-38-20-28/h11-13,20,25-27,29-31,33-34,43H,14-19,21-24H2,1-10H3/t25-,26-,27+,29-,30+,31-,33-,34+,37-/m1/s1
• InChIKey: AWXQMBZFWQPRFU-DJLSIMJFSA-N
• XLogP: 2.53
• TPSA: 117.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	2.53
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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione (CID 166149631) is (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](CN2CCN(Cc3cccnc3)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 (3R,6R,8R,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione?

The InChIKey is AWXQMBZFWQPRFU-DJLSIMJFSA-N. The full InChI is InChI=1S/C37H63N5O7/c1-25-19-37(6,46-10)33(49-34-31(43)30(39(7)8)18-26(2)48-34)27(3)32(44)36(4,5)35(45)47-24-29(40(9)21-25)23-42-16-14-41(15-17-42)22-28-12-11-13-38-20-28/h11-13,20,25-27,29-31,33-34,43H,14-19,21-24H2,1-10H3/t25-,26-,27+,29-,30+,31-,33-,34+,37-/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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 689.94 g/mol, XLogP of 2.53, 8 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-4,6,8,10,12,12-hexamethyl-3-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 166149631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).