(1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C42H58FN3O10 — CID 91032469

About (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 91032469) has the molecular formula C42H58FN3O10 and a molecular weight of 783.94 g/mol. Its IUPAC name is (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 91032469
• Molecular Formula: C42H58FN3O10
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.41
• IUPAC Name: (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)C2NC(=O)O[C@]2(C)[C@@H](CCC=Cc2cnc3ccccc3c2)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1OC1OC(C)CC(N(C)C)C1O
• InChI: InChI=1S/C42H58FN3O10/c1-23-21-40(5,52-10)36(55-37-33(48)30(46(8)9)19-24(2)53-37)26(4)35(49)41(6,43)38(50)54-31(42(7)34(25(3)32(23)47)45-39(51)56-42)18-14-11-15-27-20-28-16-12-13-17-29(28)44-22-27/h11-13,15-17,20,22-26,30-31,33-34,36-37,48H,14,18-19,21H2,1-10H3,(H,45,51)/t23-,24?,25+,26+,30?,31-,33?,34?,36?,37?,40-,41+,42-/m1/s1
• InChIKey: VXDWCYZLJIZAAV-DFCVHEEYSA-N
• XLogP: 5.20
• TPSA: 162.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 91032469) is (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CO[C@]1(C)C[C@@H](C)C(=O)[C@H](C)C2NC(=O)O[C@]2(C)[C@@H](CCC=Cc2cnc3ccccc3c2)OC(=O)[C@@](C)(F)C(=O)[C@H](C)C1OC1OC(C)CC(N(C)C)C1O.

What is the InChIKey of (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is VXDWCYZLJIZAAV-DFCVHEEYSA-N. The full InChI is InChI=1S/C42H58FN3O10/c1-23-21-40(5,52-10)36(55-37-33(48)30(46(8)9)19-24(2)53-37)26(4)35(49)41(6,43)38(50)54-31(42(7)34(25(3)32(23)47)45-39(51)56-42)18-14-11-15-27-20-28-16-12-13-17-29(28)44-22-27/h11-13,15-17,20,22-26,30-31,33-34,36-37,48H,14,18-19,21H2,1-10H3,(H,45,51)/t23-,24?,25+,26+,30?,31-,33?,34?,36?,37?,40-,41+,42-/m1/s1.

What are the key properties of (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 783.94 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,9R,11R,13R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-2-(4-quinolin-3-ylbut-3-enyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 91032469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).