(1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C42H55Cl2FN4O10 — CID 11700709

About (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11700709) has the molecular formula C42H55Cl2FN4O10 and a molecular weight of 865.82 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 11700709
• Molecular Formula: C42H55Cl2FN4O10
• Molecular Weight: 865.82 g/mol
• Exact Mass: 864.33
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• 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)(OCC#Cc2cc(-c3ccc(Cl)c(Cl)c3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)N[C@@]21C
• InChI: InChI=1S/C42H55Cl2FN4O10/c1-11-31-42(8)34(46-39(54)47-42)23(4)32(50)21(2)20-40(6,55-16-12-13-26-19-29(48-59-26)25-14-15-27(43)28(44)18-25)36(24(5)35(52)41(7,45)38(53)57-31)58-37-33(51)30(49(9)10)17-22(3)56-37/h14-15,18-19,21-24,30-31,33-34,36-37,51H,11,16-17,20H2,1-10H3,(H2,46,47,54)/t21-,22-,23+,24+,30+,31-,33-,34-,36-,37+,40-,41-,42-/m1/s1
• InChIKey: BSSDTNUZUYCEQE-KSNNISCCSA-N
• XLogP: 5.53
• TPSA: 178.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.82
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11700709) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone 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)(OCC#Cc2cc(-c3ccc(Cl)c(Cl)c3)no2)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)N[C@@]21C.

What is the InChIKey of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is BSSDTNUZUYCEQE-KSNNISCCSA-N. The full InChI is InChI=1S/C42H55Cl2FN4O10/c1-11-31-42(8)34(46-39(54)47-42)23(4)32(50)21(2)20-40(6,55-16-12-13-26-19-29(48-59-26)25-14-15-27(43)28(44)18-25)36(24(5)35(52)41(7,45)38(53)57-31)58-37-33(51)30(49(9)10)17-22(3)56-37/h14-15,18-19,21-24,30-31,33-34,36-37,51H,11,16-17,20H2,1-10H3,(H2,46,47,54)/t21-,22-,23+,24+,30+,31-,33-,34-,36-,37+,40-,41-,42-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 865.82 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-9-[3-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]prop-2-ynoxy]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,5,7,9,11,13-hexamethyl-3-oxa-15,17-diazabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11700709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).