[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate

C34H57N3O13 — CID 11377565

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 11377565) has the molecular formula C34H57N3O13 and a molecular weight of 715.84 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 11377565
• Molecular Formula: C34H57N3O13
• Molecular Weight: 715.84 g/mol
• Exact Mass: 715.39
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)/C(=N\[N+](=O)[O-])[C@H](C)[C@H](OCC(=O)CO2)[C@]1(C)O
• InChI: InChI=1S/C34H57N3O13/c1-12-25-34(9,42)30-19(4)26(35-37(43)44)17(2)14-33(8,46-16-23(39)15-45-30)29(20(5)27(40)21(6)31(41)49-25)50-32-28(48-22(7)38)24(36(10)11)13-18(3)47-32/h17-21,24-25,27-30,32,40,42H,12-16H2,1-11H3/b35-26+/t17-,18-,19+,20+,21-,24+,25-,27+,28-,29-,30+,32+,33-,34-/m1/s1
• InChIKey: PACVMXBWKBUTSI-FWIWPNDYSA-N
• XLogP: 2.13
• TPSA: 205.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.84
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate (CID 11377565) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)/C(=N\[N+](=O)[O-])[C@H](C)[C@H](OCC(=O)CO2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is PACVMXBWKBUTSI-FWIWPNDYSA-N. The full InChI is InChI=1S/C34H57N3O13/c1-12-25-34(9,42)30-19(4)26(35-37(43)44)17(2)14-33(8,46-16-23(39)15-45-30)29(20(5)27(40)21(6)31(41)49-25)50-32-28(48-22(7)38)24(36(10)11)13-18(3)47-32/h17-21,24-25,27-30,32,40,42H,12-16H2,1-11H3/b35-26+/t17-,18-,19+,20+,21-,24+,25-,27+,28-,29-,30+,32+,33-,34-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 715.84 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1S,2R,3R,6R,7S,8S,9R,10R,16S,17E,18R)-3-ethyl-2,7-dihydroxy-2,6,8,10,16,18-hexamethyl-17-nitroimino-5,13-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11377565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).