(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one

C39H65N3O9 — CID 23232669

About (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one

(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one (PubChem CID 23232669) has the molecular formula C39H65N3O9 and a molecular weight of 719.96 g/mol. Its IUPAC name is (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one.

Molecular Properties

• Compound Name: (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one
• PubChem CID: 23232669
• Molecular Formula: C39H65N3O9
• Molecular Weight: 719.96 g/mol
• Exact Mass: 719.47
• IUPAC Name: (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one
• SMILES: C=C1CO[C@H]2[C@@H](C)CN(Cc3ccccn3)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C39H65N3O9/c1-12-31-39(9,46)34-24(3)19-42(20-29-15-13-14-16-40-29)25(4)18-38(8,48-22-23(2)21-47-34)35(27(6)32(43)28(7)36(45)50-31)51-37-33(44)30(41(10)11)17-26(5)49-37/h13-16,24-28,30-35,37,43-44,46H,2,12,17-22H2,1,3-11H3/t24-,25+,26+,27-,28+,30-,31+,32-,33+,34-,35+,37-,38+,39+/m0/s1
• InChIKey: VRAIRNPWWZMJMK-SVJIKYEWSA-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,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one?

The IUPAC name of (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one (CID 23232669) is (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one.

What is the SMILES notation for (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one?

The canonical SMILES for (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one is C=C1CO[C@H]2[C@@H](C)CN(Cc3ccccn3)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one?

The InChIKey is VRAIRNPWWZMJMK-SVJIKYEWSA-N. The full InChI is InChI=1S/C39H65N3O9/c1-12-31-39(9,46)34-24(3)19-42(20-29-15-13-14-16-40-29)25(4)18-38(8,48-22-23(2)21-47-34)35(27(6)32(43)28(7)36(45)50-31)51-37-33(44)30(41(10)11)17-26(5)49-37/h13-16,24-28,30-35,37,43-44,46H,2,12,17-22H2,1,3-11H3/t24-,25+,26+,27-,28+,30-,31+,32-,33+,34-,35+,37-,38+,39+/m0/s1.

What are the key properties of (1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one?

(1S,2R,3R,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-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,6R,7S,8S,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2,7-dihydroxy-2,6,8,10,16,19-hexamethyl-13-methylidene-18-(pyridin-2-ylmethyl)-4,11,15-trioxa-18-azabicyclo[8.5.5]icosan-5-one is sourced from PubChem (CID 23232669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).