[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate

C42H63N5O11 — CID 24889205

About [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate (PubChem CID 24889205) has the molecular formula C42H63N5O11 and a molecular weight of 813.99 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate
• PubChem CID: 24889205
• Molecular Formula: C42H63N5O11
• Molecular Weight: 813.99 g/mol
• Exact Mass: 813.45
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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)[C@H]2OC/C(=N\OCc3ccc4c(c3)nnn4C)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/C42H63N5O11/c1-13-33-42(9)37(49)24(4)34(58-42)22(2)18-41(8)38(57-40-36(55-27(7)48)32(46(10)11)16-23(3)54-40)25(5)35(26(6)39(50)56-33)51-20-29(21-52-41)44-53-19-28-14-15-31-30(17-28)43-45-47(31)12/h14-15,17,22-26,32-36,38,40H,13,16,18-21H2,1-12H3/b44-29+/t22-,23-,24?,25-,26-,32+,33-,34?,35+,36-,38-,40+,41-,42?/m1/s1
• InChIKey: DKJYPRSNTMYCCK-VVIDNIPOSA-N
• XLogP: 4.39
• TPSA: 171.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.99
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate (CID 24889205) is [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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)[C@H]2OC/C(=N\OCc3ccc4c(c3)nnn4C)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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate?

The InChIKey is DKJYPRSNTMYCCK-VVIDNIPOSA-N. The full InChI is InChI=1S/C42H63N5O11/c1-13-33-42(9)37(49)24(4)34(58-42)22(2)18-41(8)38(57-40-36(55-27(7)48)32(46(10)11)16-23(3)54-40)25(5)35(26(6)39(50)56-33)51-20-29(21-52-41)44-53-19-28-14-15-31-30(17-28)43-45-47(31)12/h14-15,17,22-26,32-36,38,40H,13,16,18-21H2,1-12H3/b44-29+/t22-,23-,24?,25-,26-,32+,33-,34?,35+,36-,38-,40+,41-,42?/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-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,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate has a molecular weight of 813.99 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,3R,8R,11R,12S,15E,18R,19R)-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[(1-methylbenzotriazol-5-yl)methoxyimino]-6,10-dioxo-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosan-18-yl]oxy]-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 24889205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).