(1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C43H59ClFN3O10 — CID 10212914

About (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10212914) has the molecular formula C43H59ClFN3O10 and a molecular weight of 832.41 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-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,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 10212914
• Molecular Formula: C43H59ClFN3O10
• Molecular Weight: 832.41 g/mol
• Exact Mass: 831.39
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccc(Cl)cc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=O)O[C@]12C
• InChI: InChI=1S/C43H59ClFN3O10/c1-11-13-32-43(8)35(47-40(53)58-43)25(4)33(49)23(2)21-41(6,54-17-12-14-27-19-28-20-29(44)15-16-30(28)46-22-27)37(26(5)36(51)42(7,45)39(52)56-32)57-38-34(50)31(48(9)10)18-24(3)55-38/h12,14-16,19-20,22-26,31-32,34-35,37-38,50H,11,13,17-18,21H2,1-10H3,(H,47,53)/b14-12+/t23-,24-,25+,26+,31+,32-,34-,35+,37-,38?,41-,42+,43-/m1/s1
• InChIKey: IBQZUZWVKKBCDZ-ROLRPXECSA-N
• XLogP: 6.25
• TPSA: 162.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.41
LogP ≤ 5	6.25
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,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-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,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10212914) is (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-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,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-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,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccc(Cl)cc3c2)C[C@@H](C)C(=O)[C@H](C)[C@@H]2NC(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is IBQZUZWVKKBCDZ-ROLRPXECSA-N. The full InChI is InChI=1S/C43H59ClFN3O10/c1-11-13-32-43(8)35(47-40(53)58-43)25(4)33(49)23(2)21-41(6,54-17-12-14-27-19-28-20-29(44)15-16-30(28)46-22-27)37(26(5)36(51)42(7,45)39(52)56-32)57-38-34(50)31(48(9)10)18-24(3)55-38/h12,14-16,19-20,22-26,31-32,34-35,37-38,50H,11,13,17-18,21H2,1-10H3,(H,47,53)/b14-12+/t23-,24-,25+,26+,31+,32-,34-,35+,37-,38?,41-,42+,43-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 832.41 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R,14S)-9-[(E)-3-(6-chloroquinolin-3-yl)prop-2-enoxy]-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-1,5,7,9,11,13-hexamethyl-2-propyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10212914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).