[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

C50H72N6O11 — CID 11498928

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (PubChem CID 11498928) has the molecular formula C50H72N6O11 and a molecular weight of 933.16 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• PubChem CID: 11498928
• Molecular Formula: C50H72N6O11
• Molecular Weight: 933.16 g/mol
• Exact Mass: 932.53
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• SMILES: C=CCN(C)[C@@H]1C[C@H](C)O[C@H](O[C@@H]2C(C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4nnc5ccccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O
• InChI: InChI=1S/C50H72N6O11/c1-12-24-54(10)38-27-31(4)63-47(42(38)59)66-45-33(6)43(65-40(57)28-35-20-16-17-23-51-35)34(7)46(60)64-39(13-2)50(9)44(32(5)41(58)30(3)29-49(45,8)62-11)55(48(61)67-50)25-18-19-26-56-37-22-15-14-21-36(37)52-53-56/h12,14-17,20-23,30-34,38-39,42-45,47,59H,1,13,18-19,24-29H2,2-11H3/t30-,31+,32+,33?,34-,38-,39-,42+,43+,44-,45-,47-,49-,50-/m1/s1
• InChIKey: OKDKSGDEPBHWDX-VPOGIUPFSA-N
• XLogP: 5.95
• TPSA: 193.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.16
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (CID 11498928) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is C=CCN(C)[C@@H]1C[C@H](C)O[C@H](O[C@@H]2C(C)[C@H](OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4nnc5ccccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The InChIKey is OKDKSGDEPBHWDX-VPOGIUPFSA-N. The full InChI is InChI=1S/C50H72N6O11/c1-12-24-54(10)38-27-31(4)63-47(42(38)59)66-45-33(6)43(65-40(57)28-35-20-16-17-23-51-35)34(7)46(60)64-39(13-2)50(9)44(32(5)41(58)30(3)29-49(45,8)62-11)55(48(61)67-50)25-18-19-26-56-37-22-15-14-21-36(37)52-53-56/h12,14-17,20-23,30-34,38-39,42-45,47,59H,1,13,18-19,24-29H2,2-11H3/t30-,31+,32+,33?,34-,38-,39-,42+,43+,44-,45-,47-,49-,50-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate has a molecular weight of 933.16 g/mol, XLogP of 5.95, 15 rotatable bonds, 1 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)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 11498928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).