(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C47H62FN3O10 — CID 22770589

About (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 22770589) has the molecular formula C47H62FN3O10 and a molecular weight of 848.02 g/mol. Its IUPAC name is (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-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,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 22770589
• Molecular Formula: C47H62FN3O10
• Molecular Weight: 848.02 g/mol
• Exact Mass: 847.44
• IUPAC Name: (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• SMILES: CC[C@@H]1OC(=O)[C@H](C)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#Cc2ccc(Oc3cccc(F)c3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C47H62FN3O10/c1-11-37-47(8)41-29(4)38(49-21-22-51(41)45(55)61-47)27(2)26-46(7,56-23-13-14-32-17-19-34(20-18-32)58-35-16-12-15-33(48)25-35)42(30(5)39(52)31(6)43(54)59-37)60-44-40(53)36(50(9)10)24-28(3)57-44/h12,15-20,25,27-31,36-37,40-42,44,53H,11,21-24,26H2,1-10H3/t27-,28-,29-,30+,31-,36+,37+,40-,41-,42-,44+,46+,47-/m1/s1
• InChIKey: QLKJQWMFOAWLCV-OHXMQZFESA-N
• XLogP: 6.43
• TPSA: 145.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.02
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
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 (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-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,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 22770589) is (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-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,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-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,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is CC[C@@H]1OC(=O)[C@H](C)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#Cc2ccc(Oc3cccc(F)c3)cc2)C[C@@H](C)C2=NCCN3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

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

The InChIKey is QLKJQWMFOAWLCV-OHXMQZFESA-N. The full InChI is InChI=1S/C47H62FN3O10/c1-11-37-47(8)41-29(4)38(49-21-22-51(41)45(55)61-47)27(2)26-46(7,56-23-13-14-32-17-19-34(20-18-32)58-35-16-12-15-33(48)25-35)42(30(5)39(52)31(6)43(54)59-37)60-44-40(53)36(50(9)10)24-28(3)57-44/h12,15-20,25,27-31,36-37,40-42,44,53H,11,21-24,26H2,1-10H3/t27-,28-,29-,30+,31-,36+,37+,40-,41-,42-,44+,46+,47-/m1/s1.

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

(2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 848.02 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,8R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-4-[3-[4-(3-fluorophenoxy)phenyl]prop-2-ynoxy]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,18-diazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 22770589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).