(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C80H129FN6O16 — CID 158464892

About (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 158464892) has the molecular formula C80H129FN6O16 and a molecular weight of 1449.94 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 158464892
• Molecular Formula: C80H129FN6O16
• Molecular Weight: 1449.94 g/mol
• Exact Mass: 1448.94
• IUPAC Name: (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: C#CCO[C@@]1(C)C[C@@H](C)C2=NC(C)(C)C(C)(C)N3C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@H]3[C@H]2C.C#CCO[C@@]1(C)C[C@@H](C)C2=NC(C)(C)C(C)(C)N3C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1C)[C@H]3[C@H]2C
• InChI: InChI=1S/C40H64FN3O8.C40H65N3O8/c1-17-19-48-38(12)21-22(3)29-25(6)30-40(14,52-35(47)44(30)37(10,11)36(8,9)42-29)28(18-2)50-34(46)39(13,41)31(45)26(7)32(38)51-33-24(5)27(43(15)16)20-23(4)49-33;1-17-19-47-39(13)21-22(3)30-25(6)32-40(14,51-36(46)43(32)38(11,12)37(9,10)41-30)29(18-2)49-34(45)27(8)31(44)26(7)33(39)50-35-24(5)28(42(15)16)20-23(4)48-35/h1,22-28,30,32-33H,18-21H2,2-16H3;1,22-29,32-33,35H,18-21H2,2-16H3/t22-,23-,24-,25+,26+,27+,28-,30-,32-,33+,38+,39+,40-;22-,23-,24?,25+,26+,27-,28+,29-,32-,33-,35+,39+,40-/m11/s1
• InChIKey: HFQAVCNFPUURJR-YFSZXCEESA-N
• XLogP: 11.92
• TPSA: 232.40 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.94
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 158464892) is (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is C#CCO[C@@]1(C)C[C@@H](C)C2=NC(C)(C)C(C)(C)N3C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1C)[C@H]3[C@H]2C.C#CCO[C@@]1(C)C[C@@H](C)C2=NC(C)(C)C(C)(C)N3C(=O)O[C@](C)([C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](N(C)C)C1C)[C@H]3[C@H]2C.

What is the InChIKey of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is HFQAVCNFPUURJR-YFSZXCEESA-N. The full InChI is InChI=1S/C40H64FN3O8.C40H65N3O8/c1-17-19-48-38(12)21-22(3)29-25(6)30-40(14,52-35(47)44(30)37(10,11)36(8,9)42-29)28(18-2)50-34(46)39(13,41)31(45)26(7)32(38)51-33-24(5)27(43(15)16)20-23(4)49-33;1-17-19-47-39(13)21-22(3)30-25(6)32-40(14,51-36(46)43(32)38(11,12)37(9,10)41-30)29(18-2)49-34(45)27(8)31(44)26(7)33(39)50-35-24(5)28(42(15)16)20-23(4)48-35/h1,22-28,30,32-33H,18-21H2,2-16H3;1,22-29,32-33,35H,18-21H2,2-16H3/t22-,23-,24-,25+,26+,27+,28-,30-,32-,33+,38+,39+,40-;22-,23-,24?,25+,26+,27-,28+,29-,32-,33-,35+,39+,40-/m11/s1.

What are the key properties of (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 1449.94 g/mol, XLogP of 11.92, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,8R,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione;(2R,4S,5R,6R,8S,11R,12S,19R,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-11-ethyl-8-fluoro-2,4,6,8,12,16,16,17,17,19-decamethyl-4-prop-2-ynoxy-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 158464892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).