[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate

C50H75N9O11 — CID 11686694

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate (PubChem CID 11686694) has the molecular formula C50H75N9O11 and a molecular weight of 978.20 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate
• PubChem CID: 11686694
• Molecular Formula: C50H75N9O11
• Molecular Weight: 978.20 g/mol
• Exact Mass: 977.56
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate
• SMILES: C=CCN(C)[C@@H]1C[C@H](C)O[C@H](O[C@@H]2C(C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(NCCCn4cnc5c(N(C)C)ncnc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O
• InChI: InChI=1S/C50H75N9O11/c1-14-21-57(12)35-23-30(4)66-47(40(35)62)69-43-32(6)41(68-37(60)24-34-18-16-19-51-26-34)33(7)46(63)67-36(15-2)50(9)42(31(5)39(61)29(3)25-49(43,8)65-13)59(48(64)70-50)55-20-17-22-58-28-54-38-44(56(10)11)52-27-53-45(38)58/h14,16,18-19,26-33,35-36,40-43,47,55,62H,1,15,17,20-25H2,2-13H3/t29-,30+,31+,32?,33-,35-,36-,40+,41+,42-,43-,47-,49-,50-/m1/s1
• InChIKey: DYFRMTPXSIKPQU-YIVASPGVSA-N
• XLogP: 4.53
• TPSA: 222.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.20
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate (CID 11686694) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate is C=CCN(C)[C@@H]1C[C@H](C)O[C@H](O[C@@H]2C(C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(NCCCn4cnc5c(N(C)C)ncnc54)[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-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate?

The InChIKey is DYFRMTPXSIKPQU-YIVASPGVSA-N. The full InChI is InChI=1S/C50H75N9O11/c1-14-21-57(12)35-23-30(4)66-47(40(35)62)69-43-32(6)41(68-37(60)24-34-18-16-19-51-26-34)33(7)46(63)67-36(15-2)50(9)42(31(5)39(61)29(3)25-49(43,8)65-13)59(48(64)70-50)55-20-17-22-58-28-54-38-44(56(10)11)52-27-53-45(38)58/h14,16,18-19,26-33,35-36,40-43,47,55,62H,1,15,17,20-25H2,2-13H3/t29-,30+,31+,32?,33-,35-,36-,40+,41+,42-,43-,47-,49-,50-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate?

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate has a molecular weight of 978.20 g/mol, XLogP of 4.53, 16 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[3-[6-(dimethylamino)purin-9-yl]propylamino]-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-3-ylacetate is sourced from PubChem (CID 11686694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).