[(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C37H60N2O12 — CID 11714664

About [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 11714664) has the molecular formula C37H60N2O12 and a molecular weight of 724.89 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 11714664
• Molecular Formula: C37H60N2O12
• Molecular Weight: 724.89 g/mol
• Exact Mass: 724.41
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: C=C1CO[C@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)C(CO)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C37H60N2O12/c1-13-28-37(10,45)33-22(5)29(38-24(7)41)20(3)15-36(9,47-18-19(2)17-46-33)32(23(6)30(43)26(16-40)34(44)50-28)51-35-31(49-25(8)42)27(39(11)12)14-21(4)48-35/h20-23,26-28,31-33,35,40,45H,2,13-18H2,1,3-12H3/b38-29+/t20-,21-,22+,23+,26?,27+,28-,31-,32-,33+,35+,36-,37-/m1/s1
• InChIKey: XDIFXBLAQYOIFP-JSSQQNPGSA-N
• XLogP: 2.65
• TPSA: 179.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.89
LogP ≤ 5	2.65
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 11714664) is [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is C=C1CO[C@H]2[C@@H](C)/C(=N/C(C)=O)[C@H](C)C[C@@](C)(OC1)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H](C)C(=O)C(CO)C(=O)O[C@H](CC)[C@@]2(C)O.

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

The InChIKey is XDIFXBLAQYOIFP-JSSQQNPGSA-N. The full InChI is InChI=1S/C37H60N2O12/c1-13-28-37(10,45)33-22(5)29(38-24(7)41)20(3)15-36(9,47-18-19(2)17-46-33)32(23(6)30(43)26(16-40)34(44)50-28)51-35-31(49-25(8)42)27(39(11)12)14-21(4)48-35/h20-23,26-28,31-33,35,40,45H,2,13-18H2,1,3-12H3/b38-29+/t20-,21-,22+,23+,26?,27+,28-,31-,32-,33+,35+,36-,37-/m1/s1.

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

[(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 724.89 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1S,2R,3R,8R,9R,10R,16S,18R)-17-acetylimino-3-ethyl-2-hydroxy-6-(hydroxymethyl)-2,8,10,16,18-pentamethyl-13-methylidene-5,7-dioxo-4,11,15-trioxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 11714664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).