(1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one

C39H65N3O9 — CID 22489566

About (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one

(1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one (PubChem CID 22489566) has the molecular formula C39H65N3O9 and a molecular weight of 719.96 g/mol. Its IUPAC name is (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one.

Molecular Properties

• Compound Name: (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one
• PubChem CID: 22489566
• Molecular Formula: C39H65N3O9
• Molecular Weight: 719.96 g/mol
• Exact Mass: 719.47
• IUPAC Name: (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one
• SMILES: CC[C@H]1OC(=O)C(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@@]2(C)C[C@@H](C)CN(Cc3ccccn3)[C@H](C)[C@H](OC/C=C\CO2)[C@]1(C)O
• InChI: InChI=1S/C39H65N3O9/c1-11-31-39(8,46)35-28(6)42(23-29-16-12-13-17-40-29)22-24(2)21-38(7,48-19-15-14-18-47-35)34(26(4)32(43)27(5)36(45)50-31)51-37-33(44)30(41(9)10)20-25(3)49-37/h12-17,24-28,30-35,37,43-44,46H,11,18-23H2,1-10H3/b15-14-/t24-,25-,26+,27?,28-,30+,31-,32?,33-,34-,35+,37+,38-,39-/m1/s1
• InChIKey: WDYHNPXZOVRUIX-HTFNJEMNSA-N
• XLogP: 3.56
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.96
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one?

The IUPAC name of (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one (CID 22489566) is (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one.

What is the SMILES notation for (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one?

The canonical SMILES for (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one is CC[C@H]1OC(=O)C(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@@]2(C)C[C@@H](C)CN(Cc3ccccn3)[C@H](C)[C@H](OC/C=C\CO2)[C@]1(C)O.

What is the InChIKey of (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one?

The InChIKey is WDYHNPXZOVRUIX-HTFNJEMNSA-N. The full InChI is InChI=1S/C39H65N3O9/c1-11-31-39(8,46)35-28(6)42(23-29-16-12-13-17-40-29)22-24(2)21-38(7,48-19-15-14-18-47-35)34(26(4)32(43)27(5)36(45)50-31)51-37-33(44)30(41(9)10)20-25(3)49-37/h12-17,24-28,30-35,37,43-44,46H,11,18-23H2,1-10H3/b15-14-/t24-,25-,26+,27?,28-,30+,31-,32?,33-,34-,35+,37+,38-,39-/m1/s1.

What are the key properties of (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one?

(1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one has a molecular weight of 719.96 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,8S,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,17,20-hexamethyl-18-(pyridin-2-ylmethyl)-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-en-5-one is sourced from PubChem (CID 22489566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).