(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C45H66FN5O10 — CID 10234597

About (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 10234597) has the molecular formula C45H66FN5O10 and a molecular weight of 856.05 g/mol. Its IUPAC name is (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 10234597
• Molecular Formula: C45H66FN5O10
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.48
• IUPAC Name: (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-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)C2=NCN(CCCc3ccnc4cc(OC)ccc34)N3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C45H66FN5O10/c1-13-34-45(8)37-27(4)35(48-24-50(51(37)42(55)61-45)20-14-15-29-18-19-47-32-22-30(56-11)16-17-31(29)32)25(2)23-43(6,57-12)39(28(5)38(53)44(7,46)41(54)59-34)60-40-36(52)33(49(9)10)21-26(3)58-40/h16-19,22,25-28,33-34,36-37,39-40,52H,13-15,20-21,23-24H2,1-12H3/t25-,26-,27-,28+,33+,34+,36-,37-,39-,40+,43+,44?,45-/m1/s1
• InChIKey: QCUCCCHQYSIXMN-GKLJZMIZSA-N
• XLogP: 5.53
• TPSA: 161.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 10234597) is (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-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)C2=NCN(CCCc3ccnc4cc(OC)ccc34)N3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

What is the InChIKey of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is QCUCCCHQYSIXMN-GKLJZMIZSA-N. The full InChI is InChI=1S/C45H66FN5O10/c1-13-34-45(8)37-27(4)35(48-24-50(51(37)42(55)61-45)20-14-15-29-18-19-47-32-22-30(56-11)16-17-31(29)32)25(2)23-43(6,57-12)39(28(5)38(53)44(7,46)41(54)59-34)60-40-36(52)33(49(9)10)21-26(3)58-40/h16-19,22,25-28,33-34,36-37,39-40,52H,13-15,20-21,23-24H2,1-12H3/t25-,26-,27-,28+,33+,34+,36-,37-,39-,40+,43+,44?,45-/m1/s1.

What are the key properties of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 856.05 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-16-[3-(7-methoxyquinolin-4-yl)propyl]-2,4,6,8,12,19-hexamethyl-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 10234597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).