[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

C47H66N6O12 — CID 142837271

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (PubChem CID 142837271) has the molecular formula C47H66N6O12 and a molecular weight of 907.07 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• PubChem CID: 142837271
• Molecular Formula: C47H66N6O12
• Molecular Weight: 907.07 g/mol
• Exact Mass: 906.47
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/C=C/c2cnccn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C47H66N6O12/c1-11-35-47(8)40(52-45(59)65-47)29(4)37(55)27(2)24-46(7,64-44(58)51-19-14-12-13-17-33-26-49-20-21-50-33)41(63-43-38(56)34(53(9)10)22-28(3)60-43)30(5)39(31(6)42(57)61-35)62-36(54)23-32-16-15-18-48-25-32/h12-18,20-21,25-31,34-35,38-41,43,56H,11,19,22-24H2,1-10H3,(H,51,58)(H,52,59)/b14-12+,17-13+/t27-,28-,29+,30?,31-,34+,35-,38-,39+,40-,41-,43+,46-,47-/m1/s1
• InChIKey: TXXSWZKQJZHEBN-XBMWCGCKSA-N
• XLogP: 4.60
• TPSA: 226.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.07
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (CID 142837271) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC(=O)NC/C=C/C=C/c2cnccn2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The InChIKey is TXXSWZKQJZHEBN-XBMWCGCKSA-N. The full InChI is InChI=1S/C47H66N6O12/c1-11-35-47(8)40(52-45(59)65-47)29(4)37(55)27(2)24-46(7,64-44(58)51-19-14-12-13-17-33-26-49-20-21-50-33)41(63-43-38(56)34(53(9)10)22-28(3)60-43)30(5)39(31(6)42(57)61-35)62-36(54)23-32-16-15-18-48-25-32/h12-18,20-21,25-31,34-35,38-41,43,56H,11,19,22-24H2,1-10H3,(H,51,58)(H,52,59)/b14-12+,17-13+/t27-,28-,29+,30?,31-,34+,35-,38-,39+,40-,41-,43+,46-,47-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate has a molecular weight of 907.07 g/mol, XLogP of 4.60, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-9-[[(2E,4E)-5-pyrazin-2-ylpenta-2,4-dienyl]carbamoyloxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 142837271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).