(1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione

C33H58N2O9 — CID 23230523

About (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione

(1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione (PubChem CID 23230523) has the molecular formula C33H58N2O9 and a molecular weight of 626.83 g/mol. Its IUPAC name is (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione
• PubChem CID: 23230523
• Molecular Formula: C33H58N2O9
• Molecular Weight: 626.83 g/mol
• Exact Mass: 626.41
• IUPAC Name: (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione
• 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@@]2(C)C[C@@H](C)/N=C\[C@H](C)[C@H](OCC(C)CO2)[C@]1(C)O
• InChI: InChI=1S/C33H58N2O9/c1-12-25-33(9,39)28-19(3)15-34-20(4)14-32(8,41-17-18(2)16-40-28)29(22(6)26(36)23(7)30(38)43-25)44-31-27(37)24(35(10)11)13-21(5)42-31/h15,18-25,27-29,31,37,39H,12-14,16-17H2,1-11H3/b34-15-/t18?,19-,20+,21+,22-,23+,24-,25+,27+,28-,29+,31-,32+,33+/m0/s1
• InChIKey: QMODINZHUORMIL-WXDUFDIISA-N
• XLogP: 3.02
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.83
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione?

The IUPAC name of (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione (CID 23230523) is (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione.

What is the SMILES notation for (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione?

The canonical SMILES for (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione 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@@]2(C)C[C@@H](C)/N=C\[C@H](C)[C@H](OCC(C)CO2)[C@]1(C)O.

What is the InChIKey of (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione?

The InChIKey is QMODINZHUORMIL-WXDUFDIISA-N. The full InChI is InChI=1S/C33H58N2O9/c1-12-25-33(9,39)28-19(3)15-34-20(4)14-32(8,41-17-18(2)16-40-28)29(22(6)26(36)23(7)30(38)43-25)44-31-27(37)24(35(10)11)13-21(5)42-31/h15,18-25,27-29,31,37,39H,12-14,16-17H2,1-11H3/b34-15-/t18?,19-,20+,21+,22-,23+,24-,25+,27+,28-,29+,31-,32+,33+/m0/s1.

What are the key properties of (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione?

(1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione has a molecular weight of 626.83 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6R,8R,9R,10R,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,13,16,19-heptamethyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icos-17-ene-5,7-dione is sourced from PubChem (CID 23230523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).