[(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

About [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

[(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 59044701) has the molecular formula C34H62O24S4 and a molecular weight of 983.11 g/mol. Its IUPAC name is [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name	[(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID	59044701
Molecular Formula	C34H62O24S4
Molecular Weight	983.11 g/mol
Exact Mass	982.25
IUPAC Name	[(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES	CCC1O[C@@H](O[C@H]2C(CC)O[C@@H](C)C(C)[C@H]2C)C(C)[C@@H](C)[C@H]1O[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@H]2OC(COS(=O)(=O)O)[C@@H](OSOOO)C(C)C2OOS(=O)O)C(C)C1OC
InChI	InChI=1S/C34H62O24S4/c1-11-22-26(16(4)15(3)21(9)47-22)51-32-18(6)17(5)27(23(12-2)48-32)52-33-30(44-10)19(7)28(24(49-33)13-45-61(38,39)40)53-34-31(54-58-60(36)37)20(8)29(55-59-57-56-35)25(50-34)14-46-62(41,42)43/h15-35H,11-14H2,1-10H3,(H,36,37)(H,38,39,40)(H,41,42,43)/t15?,16-,17-,18?,19?,20?,21+,22?,23?,24?,25?,26-,27-,28+,29+,30?,31?,32+,33-,34-/m1/s1
InChIKey	XDTCGUWKWXGKQJ-QLXBBNRXSA-N
XLogP	3.22
TPSA	304.72 Å²
H-Bond Donors	4
H-Bond Acceptors	22
Rotatable Bonds	22
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.11
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CID 59044701) is [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is CCC1O[C@@H](O[C@H]2C(CC)O[C@@H](C)C(C)[C@H]2C)C(C)[C@@H](C)[C@H]1O[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@H]2OC(COS(=O)(=O)O)[C@@H](OSOOO)C(C)C2OOS(=O)O)C(C)C1OC.

What is the InChIKey of [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is XDTCGUWKWXGKQJ-QLXBBNRXSA-N. The full InChI is InChI=1S/C34H62O24S4/c1-11-22-26(16(4)15(3)21(9)47-22)51-32-18(6)17(5)27(23(12-2)48-32)52-33-30(44-10)19(7)28(24(49-33)13-45-61(38,39)40)53-34-31(54-58-60(36)37)20(8)29(55-59-57-56-35)25(50-34)14-46-62(41,42)43/h15-35H,11-14H2,1-10H3,(H,36,37)(H,38,39,40)(H,41,42,43)/t15?,16-,17-,18?,19?,20?,21+,22?,23?,24?,25?,26-,27-,28+,29+,30?,31?,32+,33-,34-/m1/s1.

What are the key properties of [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

Where does this data come from?

All data for [(3S,6S)-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-methoxy-4-methyl-3-[(2S,5S)-4-methyl-3-sulfinoperoxy-6-(sulfooxymethyl)-5-(trioxidanylsulfanyloxy)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 59044701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).