4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate

C43H63N3O11S — CID 142252945

About 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate

4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate (PubChem CID 142252945) has the molecular formula C43H63N3O11S and a molecular weight of 830.05 g/mol. Its IUPAC name is 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate.

Molecular Properties

• Compound Name: 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate
• PubChem CID: 142252945
• Molecular Formula: C43H63N3O11S
• Molecular Weight: 830.05 g/mol
• Exact Mass: 829.42
• IUPAC Name: 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate
• SMILES: C=C(/C=C/COC(=O)O[C@]1(C)C[C@@H](C)C(=O)C(C)C2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C1)SC(=C)c1ccccn1.CC1CC(N(C)C)CC(O)O1
• InChI: InChI=1S/C35H46N2O9S.C8H17NO2/c1-10-27-35(9)30(37-32(41)45-35)23(5)28(38)20(2)18-34(8,19-21(3)29(39)24(6)31(40)44-27)46-33(42)43-17-13-14-22(4)47-25(7)26-15-11-12-16-36-26;1-6-4-7(9(2)3)5-8(10)11-6/h11-16,20-21,23-24,27,30H,4,7,10,17-19H2,1-3,5-6,8-9H3,(H,37,41);6-8,10H,4-5H2,1-3H3/b14-13+;/t20-,21-,23?,24-,27-,30?,34-,35-;/m1./s1
• InChIKey: HJPRNJPCWAWKPE-YHAHSBOOSA-N
• XLogP: 6.87
• TPSA: 179.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate?

The IUPAC name of 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate (CID 142252945) is 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate.

What is the SMILES notation for 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate?

The canonical SMILES for 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate is C=C(/C=C/COC(=O)O[C@]1(C)C[C@@H](C)C(=O)C(C)C2NC(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@H](C)C1)SC(=C)c1ccccn1.CC1CC(N(C)C)CC(O)O1.

What is the InChIKey of 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate?

The InChIKey is HJPRNJPCWAWKPE-YHAHSBOOSA-N. The full InChI is InChI=1S/C35H46N2O9S.C8H17NO2/c1-10-27-35(9)30(37-32(41)45-35)23(5)28(38)20(2)18-34(8,19-21(3)29(39)24(6)31(40)44-27)46-33(42)43-17-13-14-22(4)47-25(7)26-15-11-12-16-36-26;1-6-4-7(9(2)3)5-8(10)11-6/h11-16,20-21,23-24,27,30H,4,7,10,17-19H2,1-3,5-6,8-9H3,(H,37,41);6-8,10H,4-5H2,1-3H3/b14-13+;/t20-,21-,23?,24-,27-,30?,34-,35-;/m1./s1.

What are the key properties of 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate?

4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate has a molecular weight of 830.05 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-6-methyloxan-2-ol;[(1S,2R,5R,7R,9R,11R)-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-9-yl] [(2E)-4-(1-pyridin-2-ylethenylsulfanyl)penta-2,4-dienyl] carbonate is sourced from PubChem (CID 142252945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).