(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

C45H68FN5O10 — CID 16725492

IUPAC(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
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@]2(C)O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C
InChIInChI=1S/C45H68FN5O10/c1-12-33-44(8)35(51(41(56)61-44)21-14-13-20-50-25-48-39-31(50)16-15-19-47-39)28(4)34(52)26(2)23-42(6,57-11)38(29(5)36(53)43(7,46)40(55)58-33)60-45(9)37(54)32(22-27(3)59-45)49(10)24-30-17-18-30/h15-16,19,25-30,32-33,35,37-38,54H,12-14,17-18,20-24H2,1-11H3/t26-,27-,28+,29+,32+,33-,35-,37-,38-,42-,43+,44-,45+/m1/s1
InChIKeyRSNJMJKVGGSDQU-WXRYSQKKSA-N
MW858.06 g/mol
LogP5.68
Rot. Bonds12

About (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

(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 (PubChem CID 16725492) has the molecular formula C45H68FN5O10 and a molecular weight of 858.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16725492
Molecular FormulaC45H68FN5O10
Molecular Weight858.06 g/mol
Exact Mass857.50
IUPAC Name(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
SMILESCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@]2(C)O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C
InChIInChI=1S/C45H68FN5O10/c1-12-33-44(8)35(51(41(56)61-44)21-14-13-20-50-25-48-39-31(50)16-15-19-47-39)28(4)34(52)26(2)23-42(6,57-11)38(29(5)36(53)43(7,46)40(55)58-33)60-45(9)37(54)32(22-27(3)59-45)49(10)24-30-17-18-30/h15-16,19,25-30,32-33,35,37-38,54H,12-14,17-18,20-24H2,1-11H3/t26-,27-,28+,29+,32+,33-,35-,37-,38-,42-,43+,44-,45+/m1/s1
InChIKeyRSNJMJKVGGSDQU-WXRYSQKKSA-N
XLogP5.68
TPSA171.85 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.06
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 59657343
(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,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,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,5S,7R,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-pyridin-3-ylphenoxy)propyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11607548
(1S,2R,5S,7R,8R,9R,11R,13R)-15-[4-(benzotriazol-1-yl)butyl]-8-[(2S,3S,4S,6R)-4-(cyclopropylmethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 18388995
[(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)-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,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 18388982
(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)oxan-2-yl]oxy-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 18388965
(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-8-[(3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-hydroxy-1,5,7,9,11,13-hexamethyl-15-(3-pyridin-3-yloxypropyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
CID 11513335

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@]2(C)O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12C.
What is the InChIKey of (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?
The InChIKey is RSNJMJKVGGSDQU-WXRYSQKKSA-N. The full InChI is InChI=1S/C45H68FN5O10/c1-12-33-44(8)35(51(41(56)61-44)21-14-13-20-50-25-48-39-31(50)16-15-19-47-39)28(4)34(52)26(2)23-42(6,57-11)38(29(5)36(53)43(7,46)40(55)58-33)60-45(9)37(54)32(22-27(3)59-45)49(10)24-30-17-18-30/h15-16,19,25-30,32-33,35,37-38,54H,12-14,17-18,20-24H2,1-11H3/t26-,27-,28+,29+,32+,33-,35-,37-,38-,42-,43+,44-,45+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 858.06 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16725492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).