(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C45H67N5O10 — CID 11527987

About (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 11527987) has the molecular formula C45H67N5O10 and a molecular weight of 838.06 g/mol. Its IUPAC name is (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 11527987
• Molecular Formula: C45H67N5O10
• Molecular Weight: 838.06 g/mol
• Exact Mass: 837.49
• IUPAC Name: (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: C=C1CO[C@@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)C3N(CCCCn4cnc(-c5cccnc5)c4)C(=O)OC3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1
• InChI: InChI=1S/C45H67N5O10/c1-11-36-45(8)40(50(43(54)60-45)18-13-12-17-49-23-33(47-26-49)32-15-14-16-46-22-32)31(6)38(51)28(3)21-44(7)37(59-42-39(52)34(48(9)10)19-29(4)57-42)20-35(30(5)41(53)58-36)55-24-27(2)25-56-44/h14-16,22-23,26,28-31,34-37,39-40,42,52H,2,11-13,17-21,24-25H2,1,3-10H3/t28-,29-,30-,31+,34+,35-,36-,37-,39-,40?,42?,44+,45?/m1/s1
• InChIKey: XOIBUGKCAFOORT-NFFPFUMZSA-N
• XLogP: 5.44
• TPSA: 164.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.06
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The IUPAC name of (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 11527987) is (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

What is the SMILES notation for (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The canonical SMILES for (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is C=C1CO[C@@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)C3N(CCCCn4cnc(-c5cccnc5)c4)C(=O)OC3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1.

What is the InChIKey of (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is XOIBUGKCAFOORT-NFFPFUMZSA-N. The full InChI is InChI=1S/C45H67N5O10/c1-11-36-45(8)40(50(43(54)60-45)18-13-12-17-49-23-33(47-26-49)32-15-14-16-46-22-32)31(6)38(51)28(3)21-44(7)37(59-42-39(52)34(48(9)10)19-29(4)57-42)20-35(30(5)41(53)58-36)55-24-27(2)25-56-44/h14-16,22-23,26,28-31,34-37,39-40,42,52H,2,11-13,17-21,24-25H2,1,3-10H3/t28-,29-,30-,31+,34+,35-,36-,37-,39-,40?,42?,44+,45?/m1/s1.

What are the key properties of (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 838.06 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 11527987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).