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

C42H61N3O10S — CID 24889032

About (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione

(1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione (PubChem CID 24889032) has the molecular formula C42H61N3O10S and a molecular weight of 800.03 g/mol. Its IUPAC name is (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione.

Molecular Properties

• Compound Name: (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione
• PubChem CID: 24889032
• Molecular Formula: C42H61N3O10S
• Molecular Weight: 800.03 g/mol
• Exact Mass: 799.41
• IUPAC Name: (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4nccs4)cc3)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]1O)[C@@H]2C
• InChI: InChI=1S/C42H61N3O10S/c1-11-32-42(8)36(47)25(4)34(55-42)23(2)19-41(7)37(54-40-33(46)31(45(9)10)18-24(3)52-40)26(5)35(27(6)39(48)53-32)49-21-30(22-50-41)44-51-20-28-12-14-29(15-13-28)38-43-16-17-56-38/h12-17,23-27,31-35,37,40,46H,11,18-22H2,1-10H3/b44-30+/t23-,24-,25?,26-,27-,31+,32-,33-,34?,35+,37-,40+,41-,42?/m1/s1
• InChIKey: PHYOPVWKJGIPHY-FWXIFICHSA-N
• XLogP: 5.66
• TPSA: 147.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.03
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione?

The IUPAC name of (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione (CID 24889032) is (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione.

What is the SMILES notation for (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione?

The canonical SMILES for (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4nccs4)cc3)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]1O)[C@@H]2C.

What is the InChIKey of (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione?

The InChIKey is PHYOPVWKJGIPHY-FWXIFICHSA-N. The full InChI is InChI=1S/C42H61N3O10S/c1-11-32-42(8)36(47)25(4)34(55-42)23(2)19-41(7)37(54-40-33(46)31(45(9)10)18-24(3)52-40)26(5)35(27(6)39(48)53-32)49-21-30(22-50-41)44-51-20-28-12-14-29(15-13-28)38-43-16-17-56-38/h12-17,23-27,31-35,37,40,46H,11,18-22H2,1-10H3/b44-30+/t23-,24-,25?,26-,27-,31+,32-,33-,34?,35+,37-,40+,41-,42?/m1/s1.

What are the key properties of (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione?

(1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione has a molecular weight of 800.03 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,8R,11R,12S,15E,18R,19R)-18-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-8-ethyl-1,3,5,7,11,19-hexamethyl-15-[[4-(1,3-thiazol-2-yl)phenyl]methoxyimino]-9,13,17,20-tetraoxatricyclo[10.5.2.14,7]icosane-6,10-dione is sourced from PubChem (CID 24889032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).