(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione

C43H61FN4O11 — CID 155537185

About (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione

(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (PubChem CID 155537185) has the molecular formula C43H61FN4O11 and a molecular weight of 828.98 g/mol. Its IUPAC name is (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione.

Molecular Properties

• Compound Name: (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• PubChem CID: 155537185
• Molecular Formula: C43H61FN4O11
• Molecular Weight: 828.98 g/mol
• Exact Mass: 828.43
• IUPAC Name: (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2N)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C43H61FN4O11/c1-12-31-43(8)37(58-40(52)59-43)25(4)33(47-54-19-15-16-27-22-46-29-18-14-13-17-28(29)32(27)45)23(2)21-41(6,53-11)36(26(5)35(50)42(7,44)39(51)56-31)57-38-34(49)30(48(9)10)20-24(3)55-38/h13-18,22-26,30-31,34,36-38,49H,12,19-21H2,1-11H3,(H2,45,46)/b16-15+,47-33+/t23-,24-,25+,26+,30+,31-,34-,36-,37-,38+,41-,42+,43-/m1/s1
• InChIKey: UFTRUFVVNRKECM-GKDKPAMLSA-N
• XLogP: 5.64
• TPSA: 190.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.98
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The IUPAC name of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione (CID 155537185) is (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione.

What is the SMILES notation for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The canonical SMILES for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC/C=C/c2cnc3ccccc3c2N)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

The InChIKey is UFTRUFVVNRKECM-GKDKPAMLSA-N. The full InChI is InChI=1S/C43H61FN4O11/c1-12-31-43(8)37(58-40(52)59-43)25(4)33(47-54-19-15-16-27-22-46-29-18-14-13-17-28(29)32(27)45)23(2)21-41(6,53-11)36(26(5)35(50)42(7,44)39(51)56-31)57-38-34(49)30(48(9)10)20-24(3)55-38/h13-18,22-26,30-31,34,36-38,49H,12,19-21H2,1-11H3,(H2,45,46)/b16-15+,47-33+/t23-,24-,25+,26+,30+,31-,34-,36-,37-,38+,41-,42+,43-/m1/s1.

What are the key properties of (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione?

(1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione has a molecular weight of 828.98 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,7R,8R,9R,11R,12E,13S,14R)-12-[(E)-3-(4-aminoquinolin-3-yl)prop-2-enoxy]imino-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,6,16-trione is sourced from PubChem (CID 155537185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).