[(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate

C49H86O10 — CID 153284955

About [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate

[(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate (PubChem CID 153284955) has the molecular formula C49H86O10 and a molecular weight of 835.22 g/mol. Its IUPAC name is [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate
• PubChem CID: 153284955
• Molecular Formula: C49H86O10
• Molecular Weight: 835.22 g/mol
• Exact Mass: 834.62
• IUPAC Name: [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate
• SMILES: CO[C@H]1C[C@@H](C)O[C@@H](OC2C(C)CC(C)(C)C(=O)[C@H](C)[C@@H](OC(C)=O)C(C)[C@@](C)([C@@H](C)C(C)C)CC(=O)[C@H](C)C(C[C@H]3C[C@@](C)(OC)[C@@H](CC(C)=O)C(C)O3)C2C)C1C
• InChI: InChI=1S/C49H86O10/c1-26(2)34(10)48(16)25-41(52)30(6)39(22-38-24-49(17,55-19)40(20-28(4)50)36(12)57-38)31(7)43(59-46-32(8)42(54-18)21-29(5)56-46)27(3)23-47(14,15)45(53)33(9)44(35(48)11)58-37(13)51/h26-27,29-36,38-40,42-44,46H,20-25H2,1-19H3/t27?,29-,30-,31?,32?,33-,34+,35?,36?,38+,39?,40+,42+,43?,44-,46+,48-,49-/m1/s1
• InChIKey: RTTASINWVLQSKM-BVFITXRWSA-N
• XLogP: 9.71
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.22
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate?

The IUPAC name of [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate (CID 153284955) is [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate.

What is the SMILES notation for [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate?

The canonical SMILES for [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate is CO[C@H]1C[C@@H](C)O[C@@H](OC2C(C)CC(C)(C)C(=O)[C@H](C)[C@@H](OC(C)=O)C(C)[C@@](C)([C@@H](C)C(C)C)CC(=O)[C@H](C)C(C[C@H]3C[C@@](C)(OC)[C@@H](CC(C)=O)C(C)O3)C2C)C1C.

What is the InChIKey of [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate?

The InChIKey is RTTASINWVLQSKM-BVFITXRWSA-N. The full InChI is InChI=1S/C49H86O10/c1-26(2)34(10)48(16)25-41(52)30(6)39(22-38-24-49(17,55-19)40(20-28(4)50)36(12)57-38)31(7)43(59-46-32(8)42(54-18)21-29(5)56-46)27(3)23-47(14,15)45(53)33(9)44(35(48)11)58-37(13)51/h26-27,29-36,38-40,42-44,46H,20-25H2,1-19H3/t27?,29-,30-,31?,32?,33-,34+,35?,36?,38+,39?,40+,42+,43?,44-,46+,48-,49-/m1/s1.

What are the key properties of [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate?

[(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate has a molecular weight of 835.22 g/mol, XLogP of 9.71, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6R,14R)-9-[(2S,4S,6R)-4-methoxy-3,6-dimethyloxan-2-yl]oxy-7-[[(2S,4R,5S)-4-methoxy-4,6-dimethyl-5-(2-oxopropyl)oxan-2-yl]methyl]-2,3,6,8,10,12,12,14-octamethyl-3-[(2S)-3-methylbutan-2-yl]-5,13-dioxocyclotetradecyl] acetate is sourced from PubChem (CID 153284955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).