[(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)

C40H66O17 — CID 123198831

About [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)

[(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) (PubChem CID 123198831) has the molecular formula C40H66O17 and a molecular weight of 818.95 g/mol. Its IUPAC name is [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide).

Molecular Properties

• Compound Name: [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
• PubChem CID: 123198831
• Molecular Formula: C40H66O17
• Molecular Weight: 818.95 g/mol
• Exact Mass: 818.43
• IUPAC Name: [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)
• SMILES: COC1C(C)[C@H](O[C@@H]2C(COC(C)=O)O[C@H](OC)C(C)[C@H]2C)O[C@@H](C)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](C)C(C)C2C)C(C)C1C.O=C=O.O=C=O
• InChI: InChI=1S/C38H66O13.2CO2/c1-17-18(2)25(9)45-36(21(17)5)49-32-20(4)23(7)37(48-30(32)16-44-28(12)40)51-34-26(10)46-38(24(8)33(34)41-13)50-31-19(3)22(6)35(42-14)47-29(31)15-43-27(11)39;2*2-1-3/h17-26,29-38H,15-16H2,1-14H3;;/t17?,18-,19+,20?,21?,22?,23?,24?,25?,26-,29?,30-,31-,32-,33?,34+,35-,36-,37+,38-;;/m0../s1
• InChIKey: IOKNKLYWCMMLSB-IFJFGLIGSA-N
• XLogP: 3.79
• TPSA: 203.95 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.95
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?

The IUPAC name of [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) (CID 123198831) is [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide).

What is the SMILES notation for [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?

The canonical SMILES for [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) is COC1C(C)[C@H](O[C@@H]2C(COC(C)=O)O[C@H](OC)C(C)[C@H]2C)O[C@@H](C)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](O[C@@H]2OC(C)[C@@H](C)C(C)C2C)C(C)C1C.O=C=O.O=C=O.

What is the InChIKey of [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?

The InChIKey is IOKNKLYWCMMLSB-IFJFGLIGSA-N. The full InChI is InChI=1S/C38H66O13.2CO2/c1-17-18(2)25(9)45-36(21(17)5)49-32-20(4)23(7)37(48-30(32)16-44-28(12)40)51-34-26(10)46-38(24(8)33(34)41-13)50-31-19(3)22(6)35(42-14)47-29(31)15-43-27(11)39;2*2-1-3/h17-26,29-38H,15-16H2,1-14H3;;/t17?,18-,19+,20?,21?,22?,23?,24?,25?,26-,29?,30-,31-,32-,33?,34+,35-,36-,37+,38-;;/m0../s1.

What are the key properties of [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide)?

[(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) has a molecular weight of 818.95 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-3-[(2S,5R,6S)-5-[(2R,5S,6S)-6-(acetyloxymethyl)-3,4-dimethyl-5-[(2S,4S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-3,6-dimethyloxan-2-yl]oxy-6-methoxy-4,5-dimethyloxan-2-yl]methyl acetate;bis(carbon dioxide) is sourced from PubChem (CID 123198831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).