(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

C46H69FN4O10 — CID 16725376

IUPAC(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
SMILESC=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4c(C)nc5ccccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C46H69FN4O10/c1-14-22-49(12)34-25-28(4)59-46(11,39(34)54)60-40-30(6)38(53)44(9,47)41(55)58-35(15-2)45(10)37(29(5)36(52)27(3)26-43(40,8)57-13)51(42(56)61-45)24-19-18-23-50-31(7)48-32-20-16-17-21-33(32)50/h14,16-17,20-21,27-30,34-35,37,39-40,54H,1,15,18-19,22-26H2,2-13H3/t27-,28-,29+,30+,34+,35-,37-,39-,40-,43-,44+,45-,46+/m1/s1
InChIKeyQVVRCDZYGHOTAT-KFGNAHHNSA-N
MW857.07 g/mol
LogP6.37
Rot. Bonds12

About (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

(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 (PubChem CID 16725376) has the molecular formula C46H69FN4O10 and a molecular weight of 857.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16725376
Molecular FormulaC46H69FN4O10
Molecular Weight857.07 g/mol
Exact Mass856.50
IUPAC Name(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
SMILESC=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4c(C)nc5ccccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
InChIInChI=1S/C46H69FN4O10/c1-14-22-49(12)34-25-28(4)59-46(11,39(34)54)60-40-30(6)38(53)44(9,47)41(55)58-35(15-2)45(10)37(29(5)36(52)27(3)26-43(40,8)57-13)51(42(56)61-45)24-19-18-23-50-31(7)48-32-20-16-17-21-33(32)50/h14,16-17,20-21,27-30,34-35,37,39-40,54H,1,15,18-19,22-26H2,2-13H3/t27-,28-,29+,30+,34+,35-,37-,39-,40-,43-,44+,45-,46+/m1/s1
InChIKeyQVVRCDZYGHOTAT-KFGNAHHNSA-N
XLogP6.37
TPSA158.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.07
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)[C@H]1C[C@@H](C)O[C@@](C)(O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4c(C)nc5ccccc54)[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,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?
The InChIKey is QVVRCDZYGHOTAT-KFGNAHHNSA-N. The full InChI is InChI=1S/C46H69FN4O10/c1-14-22-49(12)34-25-28(4)59-46(11,39(34)54)60-40-30(6)38(53)44(9,47)41(55)58-35(15-2)45(10)37(29(5)36(52)27(3)26-43(40,8)57-13)51(42(56)61-45)24-19-18-23-50-31(7)48-32-20-16-17-21-33(32)50/h14,16-17,20-21,27-30,34-35,37,39-40,54H,1,15,18-19,22-26H2,2-13H3/t27-,28-,29+,30+,34+,35-,37-,39-,40-,43-,44+,45-,46+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 857.07 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16725376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).