[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate

C46H64N2O11 — CID 24890915

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 24890915) has the molecular formula C46H64N2O11 and a molecular weight of 821.02 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 24890915
• Molecular Formula: C46H64N2O11
• Molecular Weight: 821.02 g/mol
• Exact Mass: 820.45
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C2OC/C(=N\Oc3cccc(-c4ccccc4)c3)CO[C@](C)(C[C@@H](C)C3OC1(C)C(=O)C3C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H]2C
• InChI: InChI=1S/C46H64N2O11/c1-12-37-46(9)41(50)28(4)38(58-46)26(2)23-45(8)42(57-44-40(55-31(7)49)36(48(10)11)21-27(3)54-44)29(5)39(30(6)43(51)56-37)52-24-34(25-53-45)47-59-35-20-16-19-33(22-35)32-17-14-13-15-18-32/h13-20,22,26-30,36-40,42,44H,12,21,23-25H2,1-11H3/b47-34+/t26-,27-,28?,29-,30-,36+,37-,38?,39?,40-,42-,44+,45-,46?/m1/s1
• InChIKey: ZSFKYBFNEOCRNH-REAGORCYSA-N
• XLogP: 6.64
• TPSA: 140.65 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.02
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate (CID 24890915) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)C2OC/C(=N\Oc3cccc(-c4ccccc4)c3)CO[C@](C)(C[C@@H](C)C3OC1(C)C(=O)C3C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(C)=O)[C@@H]2C.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is ZSFKYBFNEOCRNH-REAGORCYSA-N. The full InChI is InChI=1S/C46H64N2O11/c1-12-37-46(9)41(50)28(4)38(58-46)26(2)23-45(8)42(57-44-40(55-31(7)49)36(48(10)11)21-27(3)54-44)29(5)39(30(6)43(51)56-37)52-24-34(25-53-45)47-59-35-20-16-19-33(22-35)32-17-14-13-15-18-32/h13-20,22,26-30,36-40,42,44H,12,21,23-25H2,1-11H3/b47-34+/t26-,27-,28?,29-,30-,36+,37-,38?,39?,40-,42-,44+,45-,46?/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 821.02 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-6,10-dioxo-15-(3-phenylphenoxy)imino-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 24890915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).