(1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione

C34H60N2O9 — CID 23327609

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

(1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione (PubChem CID 23327609) has the molecular formula C34H60N2O9 and a molecular weight of 640.86 g/mol. Its IUPAC name is (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
• PubChem CID: 23327609
• Molecular Formula: C34H60N2O9
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.43
• IUPAC Name: (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione
• 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(C)[C@H](C)[C@H](OC/C=C\CO2)[C@]1(C)O
• InChI: InChI=1S/C34H60N2O9/c1-12-26-34(8,40)30-24(6)36(11)19-20(2)18-33(7,42-16-14-13-15-41-30)29(22(4)27(37)23(5)31(39)44-26)45-32-28(38)25(35(9)10)17-21(3)43-32/h13-14,20-26,28-30,32,38,40H,12,15-19H2,1-11H3/b14-13-/t20-,21-,22+,23?,24-,25+,26-,28-,29-,30+,32+,33-,34-/m1/s1
• InChIKey: QOADUNHNZGDNCG-BBZDNLGDSA-N
• XLogP: 2.80
• TPSA: 127.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.86
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione (CID 23327609) is (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione.

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

The canonical SMILES for (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione 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(C)[C@H](C)[C@H](OC/C=C\CO2)[C@]1(C)O.

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

The InChIKey is QOADUNHNZGDNCG-BBZDNLGDSA-N. The full InChI is InChI=1S/C34H60N2O9/c1-12-26-34(8,40)30-24(6)36(11)19-20(2)18-33(7,42-16-14-13-15-41-30)29(22(4)27(37)23(5)31(39)44-26)45-32-28(38)25(35(9)10)17-21(3)43-32/h13-14,20-26,28-30,32,38,40H,12,15-19H2,1-11H3/b14-13-/t20-,21-,22+,23?,24-,25+,26-,28-,29-,30+,32+,33-,34-/m1/s1.

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

(1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione has a molecular weight of 640.86 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,8R,9R,10R,13Z,17R,20R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,17,18,20-heptamethyl-4,11,16-trioxa-18-azabicyclo[8.6.5]henicos-13-ene-5,7-dione is sourced from PubChem (CID 23327609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).