(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one

C40H66N2O9 — CID 10439854

About (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one

(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one (PubChem CID 10439854) has the molecular formula C40H66N2O9 and a molecular weight of 718.97 g/mol. Its IUPAC name is (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one.

Molecular Properties

• Compound Name: (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one
• PubChem CID: 10439854
• Molecular Formula: C40H66N2O9
• Molecular Weight: 718.97 g/mol
• Exact Mass: 718.48
• IUPAC Name: (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one
• SMILES: C=C1CO[C@H]2[C@@H](C)N(Cc3ccccc3)C[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(O)C(C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C40H66N2O9/c1-12-32-40(9,46)36-29(7)42(21-30-16-14-13-15-17-30)20-24(2)19-39(8,48-23-25(3)22-47-36)35(27(5)33(43)28(6)37(45)50-32)51-38-34(44)31(41(10)11)18-26(4)49-38/h13-17,24,26-29,31-36,38,43-44,46H,3,12,18-23H2,1-2,4-11H3/t24-,26-,27+,28?,29-,31+,32-,33?,34-,35-,36+,38+,39-,40-/m1/s1
• InChIKey: HOJKOMZOMFOFJW-QGVSWJJUSA-N
• XLogP: 4.16
• TPSA: 130.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.97
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one?

The IUPAC name of (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one (CID 10439854) is (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one.

What is the SMILES notation for (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one?

The canonical SMILES for (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one is C=C1CO[C@H]2[C@@H](C)N(Cc3ccccc3)C[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(O)C(C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one?

The InChIKey is HOJKOMZOMFOFJW-QGVSWJJUSA-N. The full InChI is InChI=1S/C40H66N2O9/c1-12-32-40(9,46)36-29(7)42(21-30-16-14-13-15-17-30)20-24(2)19-39(8,48-23-25(3)22-47-36)35(27(5)33(43)28(6)37(45)50-32)51-38-34(44)31(41(10)11)18-26(4)49-38/h13-17,24,26-29,31-36,38,43-44,46H,3,12,18-23H2,1-2,4-11H3/t24-,26-,27+,28?,29-,31+,32-,33?,34-,35-,36+,38+,39-,40-/m1/s1.

What are the key properties of (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one?

(1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one has a molecular weight of 718.97 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,8S,9R,10R,16R,19R)-17-benzyl-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-4,11,15-trioxa-17-azabicyclo[8.5.5]icosan-5-one is sourced from PubChem (CID 10439854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).