[(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate

C40H76O11Si3 — CID 59350501

About [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate

[(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate (PubChem CID 59350501) has the molecular formula C40H76O11Si3 and a molecular weight of 817.29 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate
• PubChem CID: 59350501
• Molecular Formula: C40H76O11Si3
• Molecular Weight: 817.29 g/mol
• Exact Mass: 816.47
• IUPAC Name: [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O[Si](C)(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)/C(COC(C)=O)=C/[C@]1(C)O[Si](C)(C)C
• InChI: InChI=1S/C40H76O11Si3/c1-20-32-39(8,51-54(17,18)19)23-31(24-45-30(7)41)33(42)26(3)22-40(9,44-10)36(28(5)35(50-53(14,15)16)29(6)37(43)47-32)48-38-34(49-52(11,12)13)25(2)21-27(4)46-38/h23,25-29,32,34-36,38H,20-22,24H2,1-19H3/b31-23+/t25-,26+,27+,28-,29+,32+,34+,35-,36+,38?,39-,40-/m0/s1
• InChIKey: CPJJWZMQEDZBFS-JICQQNBVSA-N
• XLogP: 8.29
• TPSA: 125.05 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.29
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate?

The IUPAC name of [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate (CID 59350501) is [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2O[Si](C)(C)C)[C@@](C)(OC)C[C@@H](C)C(=O)/C(COC(C)=O)=C/[C@]1(C)O[Si](C)(C)C.

What is the InChIKey of [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate?

The InChIKey is CPJJWZMQEDZBFS-JICQQNBVSA-N. The full InChI is InChI=1S/C40H76O11Si3/c1-20-32-39(8,51-54(17,18)19)23-31(24-45-30(7)41)33(42)26(3)22-40(9,44-10)36(28(5)35(50-53(14,15)16)29(6)37(43)47-32)48-38-34(49-52(11,12)13)25(2)21-27(4)46-38/h23,25-29,32,34-36,38H,20-22,24H2,1-19H3/b31-23+/t25-,26+,27+,28-,29+,32+,34+,35-,36+,38?,39-,40-/m0/s1.

What are the key properties of [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate?

[(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate has a molecular weight of 817.29 g/mol, XLogP of 8.29, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,9S,10R,11R,12S,13R)-10-[(3R,4S,6R)-4,6-dimethyl-3-trimethylsilyloxyoxan-2-yl]oxy-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,14-dioxo-3,12-bis(trimethylsilyloxy)-1-oxacyclotetradec-4-en-5-yl]methyl acetate is sourced from PubChem (CID 59350501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).