(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C50H72FN7O11 — CID 59155142

IUPAC(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5ccc(C)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C
InChIInChI=1S/C50H72FN7O11/c1-13-39-50(9)44(58(52)48(63)69-50)30(5)40(59)27(2)23-49(8,65-12)45(31(6)41(60)32(7)46(62)67-39)68-47-42(61)37(22-29(4)66-47)56(10)21-20-36-26-57(55-54-36)38(24-51)43(64-11)34-18-16-33(17-19-34)35-15-14-28(3)53-25-35/h14-19,25-27,29-32,37-39,42-45,47,61H,13,20-24,52H2,1-12H3/t27-,29-,30+,31+,32-,37+,38-,39-,42-,43-,44-,45-,47+,49-,50-/m1/s1
InChIKeyGUPWBNKNFKAQPE-MSHZDSJRSA-N
MW966.16 g/mol
LogP5.54
Rot. Bonds14

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 59155142) has the molecular formula C50H72FN7O11 and a molecular weight of 966.16 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
PubChem CID59155142
Molecular FormulaC50H72FN7O11
Molecular Weight966.16 g/mol
Exact Mass965.53
IUPAC Name(1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5ccc(C)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C
InChIInChI=1S/C50H72FN7O11/c1-13-39-50(9)44(58(52)48(63)69-50)30(5)40(59)27(2)23-49(8,65-12)45(31(6)41(60)32(7)46(62)67-39)68-47-42(61)37(22-29(4)66-47)56(10)21-20-36-26-57(55-54-36)38(24-51)43(64-11)34-18-16-33(17-19-34)35-15-14-28(3)53-25-35/h14-19,25-27,29-32,37-39,42-45,47,61H,13,20-24,52H2,1-12H3/t27-,29-,30+,31+,32-,37+,38-,39-,42-,43-,44-,45-,47+,49-,50-/m1/s1
InChIKeyGUPWBNKNFKAQPE-MSHZDSJRSA-N
XLogP5.54
TPSA219.99 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.16
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59155142) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5ccc(C)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(N)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 GUPWBNKNFKAQPE-MSHZDSJRSA-N. The full InChI is InChI=1S/C50H72FN7O11/c1-13-39-50(9)44(58(52)48(63)69-50)30(5)40(59)27(2)23-49(8,65-12)45(31(6)41(60)32(7)46(62)67-39)68-47-42(61)37(22-29(4)66-47)56(10)21-20-36-26-57(55-54-36)38(24-51)43(64-11)34-18-16-33(17-19-34)35-15-14-28(3)53-25-35/h14-19,25-27,29-32,37-39,42-45,47,61H,13,20-24,52H2,1-12H3/t27-,29-,30+,31+,32-,37+,38-,39-,42-,43-,44-,45-,47+,49-,50-/m1/s1.
What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 966.16 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-15-amino-2-ethyl-8-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 59155142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).