[(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

C52H75N5O12 — CID 16725697

IUPAC[(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
SMILESC=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccoc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C52H75N5O12/c1-13-22-55(11)40-26-33(4)67-52(10,46(40)60)68-47-35(6)44(66-42(58)27-38-19-15-16-21-53-38)36(7)48(61)65-41(14-2)51(9)45(34(5)43(59)32(3)28-50(47,8)63-12)57(49(62)69-51)24-18-17-23-56-29-39(54-31-56)37-20-25-64-30-37/h13,15-16,19-21,25,29-36,40-41,44-47,60H,1,14,17-18,22-24,26-28H2,2-12H3/t32-,33-,34+,35+,36-,40+,41-,44?,45-,46-,47-,50-,51-,52+/m1/s1
InChIKeyCSNWSVBSDANFFG-BJWUOARBSA-N
MW962.19 g/mol
LogP7.05
Rot. Bonds16

About [(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

[(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 (PubChem CID 16725697) has the molecular formula C52H75N5O12 and a molecular weight of 962.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16725697
Molecular FormulaC52H75N5O12
Molecular Weight962.19 g/mol
Exact Mass961.54
IUPAC Name[(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
SMILESC=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccoc5)c4)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C52H75N5O12/c1-13-22-55(11)40-26-33(4)67-52(10,46(40)60)68-47-35(6)44(66-42(58)27-38-19-15-16-21-53-38)36(7)48(61)65-41(14-2)51(9)45(34(5)43(59)32(3)28-50(47,8)63-12)57(49(62)69-51)24-18-17-23-56-29-39(54-31-56)37-20-25-64-30-37/h13,15-16,19-21,25,29-36,40-41,44-47,60H,1,14,17-18,22-24,26-28H2,2-12H3/t32-,33-,34+,35+,36-,40+,41-,44?,45-,46-,47-,50-,51-,52+/m1/s1
InChIKeyCSNWSVBSDANFFG-BJWUOARBSA-N
XLogP7.05
TPSA194.22 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.19
LogP ≤ 57.05
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-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 with MolForge

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Related Compounds

[(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,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
[(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)-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,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,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-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 11586071
(1S,2R,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-5-fluoro-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-15-[4-(2-methylbenzimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16725376
[(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,9R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 71296916
[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-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-(2-nitrophenyl)acetate
CID 11636571
(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-7-(hydroxymethyl)-9-methoxy-1,5,9,11,13-pentamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 170454719
(1S,2R,5R,7R,8R,9R,11R,13R,14S)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 16738114

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(OC(=O)Cc3ccccn3)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccoc5)c4)[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-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?
The InChIKey is CSNWSVBSDANFFG-BJWUOARBSA-N. The full InChI is InChI=1S/C52H75N5O12/c1-13-22-55(11)40-26-33(4)67-52(10,46(40)60)68-47-35(6)44(66-42(58)27-38-19-15-16-21-53-38)36(7)48(61)65-41(14-2)51(9)45(34(5)43(59)32(3)28-50(47,8)63-12)57(49(62)69-51)24-18-17-23-56-29-39(54-31-56)37-20-25-64-30-37/h13,15-16,19-21,25,29-36,40-41,44-47,60H,1,14,17-18,22-24,26-28H2,2-12H3/t32-,33-,34+,35+,36-,40+,41-,44?,45-,46-,47-,50-,51-,52+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 962.19 g/mol, XLogP of 7.05, 16 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-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 is sourced from PubChem (CID 16725697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).