[(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-imidazo[4,5-c]pyridin-1-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

C51H74N6O11 — CID 16725615

IUPAC[(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-imidazo[4,5-c]pyridin-1-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
SMILESC=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(CCCCn4cnc5cnccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C51H74N6O11/c1-13-22-55(11)39-25-32(4)66-51(10,45(39)60)67-46-34(6)43(65-41(58)26-36-18-17-20-52-28-36)35(7)47(61)64-40(14-2)50(9)44(33(5)42(59)31(3)27-49(46,8)63-12)57(48(62)68-50)24-16-15-23-56-30-54-37-29-53-21-19-38(37)56/h13,17-21,28-35,39-40,43-46,60H,1,14-16,22-27H2,2-12H3/t31-,32-,33+,34+,35-,39+,40-,43?,44-,45-,46-,49-,50-,51+/m1/s1
InChIKeyXBIRAQVKZVTAOH-ROONJQCLSA-N
MW947.18 g/mol
LogP6.34
Rot. Bonds15

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-imidazo[4,5-c]pyridin-1-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-imidazo[4,5-c]pyridin-1-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 16725615) has the molecular formula C51H74N6O11 and a molecular weight of 947.18 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-imidazo[4,5-c]pyridin-1-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-imidazo[4,5-c]pyridin-1-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 CID16725615
Molecular FormulaC51H74N6O11
Molecular Weight947.18 g/mol
Exact Mass946.54
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-imidazo[4,5-c]pyridin-1-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
SMILESC=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(CCCCn4cnc5cnccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C51H74N6O11/c1-13-22-55(11)39-25-32(4)66-51(10,45(39)60)67-46-34(6)43(65-41(58)26-36-18-17-20-52-28-36)35(7)47(61)64-40(14-2)50(9)44(33(5)42(59)31(3)27-49(46,8)63-12)57(48(62)68-50)24-16-15-23-56-30-54-37-29-53-21-19-38(37)56/h13,17-21,28-35,39-40,43-46,60H,1,14-16,22-27H2,2-12H3/t31-,32-,33+,34+,35-,39+,40-,43?,44-,45-,46-,49-,50-,51+/m1/s1
InChIKeyXBIRAQVKZVTAOH-ROONJQCLSA-N
XLogP6.34
TPSA193.97 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.18
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

Analyze [(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-imidazo[4,5-c]pyridin-1-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 with MolForge

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Related Compounds

[(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
[(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-(3-imidazo[4,5-b]pyridin-3-ylpropylamino)-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 16725351
[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-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-4-ylacetate
CID 16725462
[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-2-ethyl-15-[4-[4-(furan-3-yl)imidazol-1-yl]butyl]-8-[(2S,3R,4S,6R)-3-hydroxy-2,6-dimethyl-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 16725697
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-5-fluoro-15-(4-imidazo[4,5-c]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16725659
[(1S,2R,5R,7S,8R,9R,11R,13R,14R)-15-[4-(benzotriazol-1-yl)butyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-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 16725523
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-3-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-2-ylacetate
CID 11542529
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-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-2-ylacetate
CID 11714942
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2R,3S,4R,6S)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(2-methylbenzimidazol-1-yl)butyl]-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
CID 11586072
[(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
[(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
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-[cyclopropylmethyl(methyl)amino]-3-hydroxy-2,6-dimethyloxan-2-yl]oxy-2-ethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16725492

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-imidazo[4,5-c]pyridin-1-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-imidazo[4,5-c]pyridin-1-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 16725615) 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-imidazo[4,5-c]pyridin-1-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-imidazo[4,5-c]pyridin-1-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-imidazo[4,5-c]pyridin-1-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(CCCCn4cnc5cnccc54)[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-imidazo[4,5-c]pyridin-1-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 XBIRAQVKZVTAOH-ROONJQCLSA-N. The full InChI is InChI=1S/C51H74N6O11/c1-13-22-55(11)39-25-32(4)66-51(10,45(39)60)67-46-34(6)43(65-41(58)26-36-18-17-20-52-28-36)35(7)47(61)64-40(14-2)50(9)44(33(5)42(59)31(3)27-49(46,8)63-12)57(48(62)68-50)24-16-15-23-56-30-54-37-29-53-21-19-38(37)56/h13,17-21,28-35,39-40,43-46,60H,1,14-16,22-27H2,2-12H3/t31-,32-,33+,34+,35-,39+,40-,43?,44-,45-,46-,49-,50-,51+/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-imidazo[4,5-c]pyridin-1-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-imidazo[4,5-c]pyridin-1-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 947.18 g/mol, XLogP of 6.34, 15 rotatable bonds, 1 hydrogen bond donors, and 16 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-imidazo[4,5-c]pyridin-1-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 16725615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).