[(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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

C45H62N4O11 — CID 59078495

About [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 59078495) has the molecular formula C45H62N4O11 and a molecular weight of 835.01 g/mol. Its IUPAC name is [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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: 59078495
• Molecular Formula: C45H62N4O11
• Molecular Weight: 835.01 g/mol
• Exact Mass: 834.44
• IUPAC Name: [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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/C45H62N4O11/c1-11-34-45(8)32(23-35(50)59-45)27(4)36(51)25(2)24-44(7,60-43(55)48-18-13-16-30-15-12-17-31(22-30)40-46-19-14-20-47-40)39(28(5)37(52)29(6)41(54)57-34)58-42-38(53)33(49(9)10)21-26(3)56-42/h12-17,19-20,22,25-29,32-34,38-39,42,53H,11,18,21,23-24H2,1-10H3,(H,48,55)/b16-13+/t25-,26-,27?,28+,29-,32?,33+,34-,38-,39-,42?,44-,45+/m1/s1
• InChIKey: WCXXMHNPBWPDAX-WGUJKDOESA-N
• XLogP: 5.18
• TPSA: 192.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.01
LogP ≤ 5	5.18
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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 59078495) is [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 WCXXMHNPBWPDAX-WGUJKDOESA-N. The full InChI is InChI=1S/C45H62N4O11/c1-11-34-45(8)32(23-35(50)59-45)27(4)36(51)25(2)24-44(7,60-43(55)48-18-13-16-30-15-12-17-31(22-30)40-46-19-14-20-47-40)39(28(5)37(52)29(6)41(54)57-34)58-42-38(53)33(49(9)10)21-26(3)56-42/h12-17,19-20,22,25-29,32-34,38-39,42,53H,11,18,21,23-24H2,1-10H3,(H,48,55)/b16-13+/t25-,26-,27?,28+,29-,32?,33+,34-,38-,39-,42?,44-,45+/m1/s1.

What are the key properties of [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 835.01 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,7R,8R,9R,11R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-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 59078495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).