[(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate

C46H64N4O10 — CID 10191035

About [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate

[(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate (PubChem CID 10191035) has the molecular formula C46H64N4O10 and a molecular weight of 833.04 g/mol. Its IUPAC name is [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
• PubChem CID: 10191035
• Molecular Formula: C46H64N4O10
• Molecular Weight: 833.04 g/mol
• Exact Mass: 832.46
• IUPAC Name: [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@](C)(OC(=O)NC/C=C/c2cccc(-c3ncccn3)c2)C[C@@H](C)C(=O)C(C)C2CC(=O)O[C@@]21C
• InChI: InChI=1S/C46H64N4O10/c1-12-36-46(9)34(24-37(51)59-46)28(4)38(52)26(2)25-45(8,60-44(55)49-19-14-17-32-16-13-18-33(23-32)41-47-20-15-21-48-41)40(30(6)39(53)31(7)42(54)57-36)58-43-29(5)35(50(10)11)22-27(3)56-43/h13-18,20-21,23,26-31,34-36,40,43H,12,19,22,24-25H2,1-11H3,(H,49,55)/b17-14+/t26-,27-,28?,29-,30?,31-,34?,35+,36-,40-,43+,45-,46+/m1/s1
• InChIKey: HVSTZAKHYKKGCL-FCALHHIHSA-N
• XLogP: 6.46
• TPSA: 172.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.04
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The IUPAC name of [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate (CID 10191035) is [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate.

What is the SMILES notation for [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The canonical SMILES for [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate is CC[C@H]1OC(=O)[C@H](C)C(=O)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2C)[C@](C)(OC(=O)NC/C=C/c2cccc(-c3ncccn3)c2)C[C@@H](C)C(=O)C(C)C2CC(=O)O[C@@]21C.

What is the InChIKey of [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

The InChIKey is HVSTZAKHYKKGCL-FCALHHIHSA-N. The full InChI is InChI=1S/C46H64N4O10/c1-12-36-46(9)34(24-37(51)59-46)28(4)38(52)26(2)25-45(8,60-44(55)49-19-14-17-32-16-13-18-33(23-32)41-47-20-15-21-48-41)40(30(6)39(53)31(7)42(54)57-36)58-43-29(5)35(50(10)11)22-27(3)56-43/h13-18,20-21,23,26-31,34-36,40,43H,12,19,22,24-25H2,1-11H3,(H,49,55)/b17-14+/t26-,27-,28?,29-,30?,31-,34?,35+,36-,40-,43+,45-,46+/m1/s1.

What are the key properties of [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate?

[(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate has a molecular weight of 833.04 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,8R,9R,11R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-2-ethyl-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-3,17-dioxabicyclo[12.3.0]heptadecan-9-yl] N-[(E)-3-(3-pyrimidin-2-ylphenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 10191035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).