[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate

C54H76N4O11 — CID 16725663

About [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate

[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate (PubChem CID 16725663) has the molecular formula C54H76N4O11 and a molecular weight of 957.22 g/mol. Its IUPAC name is [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate
• PubChem CID: 16725663
• Molecular Formula: C54H76N4O11
• Molecular Weight: 957.22 g/mol
• Exact Mass: 956.55
• IUPAC Name: [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate
• SMILES: C=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCc4cccc5cnccc45)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
• InChI: InChI=1S/C54H76N4O11/c1-13-26-57(11)42-28-34(4)67-54(10,48(42)61)68-49-36(6)46(66-44(59)29-38-19-18-24-55-31-38)37(7)50(62)65-43(14-2)53(9)47(35(5)45(60)33(3)30-52(49,8)64-12)58(51(63)69-53)27-16-15-20-39-21-17-22-40-32-56-25-23-41(39)40/h13,17-19,21-25,31-37,42-43,46-49,61H,1,14-16,20,26-30H2,2-12H3/t33-,34-,35+,36+,37-,42+,43-,46?,47-,48-,49-,52-,53-,54+/m1/s1
• InChIKey: VGHUDTDKVWISIS-KSFWLPAOSA-N
• XLogP: 7.69
• TPSA: 176.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.22
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate?

The IUPAC name of [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate (CID 16725663) is [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate.

What is the SMILES notation for [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate?

The canonical SMILES for [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate is C=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCc4cccc5cnccc45)[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,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate?

The InChIKey is VGHUDTDKVWISIS-KSFWLPAOSA-N. The full InChI is InChI=1S/C54H76N4O11/c1-13-26-57(11)42-28-34(4)67-54(10,48(42)61)68-49-36(6)46(66-44(59)29-38-19-18-24-55-31-38)37(7)50(62)65-43(14-2)53(9)47(35(5)45(60)33(3)30-52(49,8)64-12)58(51(63)69-53)27-16-15-20-39-21-17-22-40-32-56-25-23-41(39)40/h13,17-19,21-25,31-37,42-43,46-49,61H,1,14-16,20,26-30H2,2-12H3/t33-,34-,35+,36+,37-,42+,43-,46?,47-,48-,49-,52-,53-,54+/m1/s1.

What are the key properties of [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate?

[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate has a molecular weight of 957.22 g/mol, XLogP of 7.69, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-isoquinolin-5-ylbutyl)-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-3-ylacetate is sourced from PubChem (CID 16725663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).