(NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide

C32H53N3O12 — CID 11479417

About (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide

(NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide (PubChem CID 11479417) has the molecular formula C32H53N3O12 and a molecular weight of 671.78 g/mol. Its IUPAC name is (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide.

Molecular Properties

• Compound Name: (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide
• PubChem CID: 11479417
• Molecular Formula: C32H53N3O12
• Molecular Weight: 671.78 g/mol
• Exact Mass: 671.36
• IUPAC Name: (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide
• 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)/C(=N\[N+](=O)[O-])[C@H](C)[C@H](OCC(=O)CO2)[C@]1(C)O
• InChI: InChI=1S/C32H53N3O12/c1-11-23-32(8,40)28-18(4)24(33-35(41)42)16(2)13-31(7,44-15-21(36)14-43-28)27(19(5)25(37)20(6)29(39)46-23)47-30-26(38)22(34(9)10)12-17(3)45-30/h16-20,22-23,26-28,30,38,40H,11-15H2,1-10H3/b33-24+/t16-,17-,18+,19+,20-,22+,23-,26-,27-,28+,30+,31-,32-/m1/s1
• InChIKey: FMHOXMMPLYAYRP-PDSYAHPKSA-N
• XLogP: 1.76
• TPSA: 196.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.78
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide?

The IUPAC name of (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide (CID 11479417) is (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide.

What is the SMILES notation for (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide?

The canonical SMILES for (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide 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)/C(=N\[N+](=O)[O-])[C@H](C)[C@H](OCC(=O)CO2)[C@]1(C)O.

What is the InChIKey of (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide?

The InChIKey is FMHOXMMPLYAYRP-PDSYAHPKSA-N. The full InChI is InChI=1S/C32H53N3O12/c1-11-23-32(8,40)28-18(4)24(33-35(41)42)16(2)13-31(7,44-15-21(36)14-43-28)27(19(5)25(37)20(6)29(39)46-23)47-30-26(38)22(34(9)10)12-17(3)45-30/h16-20,22-23,26-28,30,38,40H,11-15H2,1-10H3/b33-24+/t16-,17-,18+,19+,20-,22+,23-,26-,27-,28+,30+,31-,32-/m1/s1.

What are the key properties of (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide?

(NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide has a molecular weight of 671.78 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(1S,2R,3R,6R,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7,13-trioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-17-ylidene]nitramide is sourced from PubChem (CID 11479417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).