(1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione

C34H60N2O9 — CID 71000779

About (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione

(1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione (PubChem CID 71000779) has the molecular formula C34H60N2O9 and a molecular weight of 640.86 g/mol. Its IUPAC name is (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione.

Molecular Properties

• Compound Name: (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione
• PubChem CID: 71000779
• Molecular Formula: C34H60N2O9
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.43
• IUPAC Name: (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione
• 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[C@H](C)[C@@H](CCC(=O)CO2)[C@]1(C)O
• InChI: InChI=1S/C34H60N2O9/c1-12-27-34(8,41)25-14-13-24(37)18-42-33(7,16-20(3)36(11)17-19(25)2)30(22(5)28(38)23(6)31(40)44-27)45-32-29(39)26(35(9)10)15-21(4)43-32/h19-23,25-27,29-30,32,39,41H,12-18H2,1-11H3/t19-,20+,21+,22-,23+,25+,26-,27+,29+,30+,32-,33+,34-/m0/s1
• InChIKey: BGRRAYFTWFDMAG-FDASXPRGSA-N
• XLogP: 2.83
• TPSA: 135.07 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	2.83
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 (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione?

The IUPAC name of (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione (CID 71000779) is (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione.

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

The canonical SMILES for (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione 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[C@H](C)[C@@H](CCC(=O)CO2)[C@]1(C)O.

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

The InChIKey is BGRRAYFTWFDMAG-FDASXPRGSA-N. The full InChI is InChI=1S/C34H60N2O9/c1-12-27-34(8,41)25-14-13-24(37)18-42-33(7,16-20(3)36(11)17-19(25)2)30(22(5)28(38)23(6)31(40)44-27)45-32-29(39)26(35(9)10)15-21(4)43-32/h19-23,25-27,29-30,32,39,41H,12-18H2,1-11H3/t19-,20+,21+,22-,23+,25+,26-,27+,29+,30+,32-,33+,34-/m0/s1.

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

(1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione has a molecular weight of 640.86 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,8R,9R,10R,16R,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7,13-trione is sourced from PubChem (CID 71000779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).