C163H310O72S16-10 — CID 158613572
3-[3-[3-[1-[2-[3-(3-butylsulfanylpropoxy)-2-ethoxypropoxy]-3-[3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-3-[1-[2-[3-[3-[2-(3-butylsulfanylpropoxy)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-3-[1-[4-[4-[2-[3-[2-[3-[3-[2-(3-butylsulfanylpropoxymethyl)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-2-[3-[2-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-3-[3-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propoxy]-3-[3-ethoxy-2-[3-(3-sulfonatopropylsulfanyl)propoxy]propoxy]propoxy]phenyl]sulfonylphenoxy]-3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-ethoxypropoxy]propylsulfanyl]propane-1-sulfonate tetrasulfite (PubChem CID 158613572) has the molecular formula C163H310O72S16-10 and a molecular weight of 3935.27 g/mol. Its IUPAC name is 3-[3-[3-[1-[2-[3-(3-butylsulfanylpropoxy)-2-ethoxypropoxy]-3-[3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-3-[1-[2-[3-[3-[2-(3-butylsulfanylpropoxy)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-3-[1-[4-[4-[2-[3-[2-[3-[3-[2-(3-butylsulfanylpropoxymethyl)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-2-[3-[2-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-3-[3-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propoxy]-3-[3-ethoxy-2-[3-(3-sulfonatopropylsulfanyl)propoxy]propoxy]propoxy]phenyl]sulfonylphenoxy]-3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-ethoxypropoxy]propylsulfanyl]propane-1-sulfonate tetrasulfite.
| Compound Name | 3-[3-[3-[1-[2-[3-(3-butylsulfanylpropoxy)-2-ethoxypropoxy]-3-[3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-3-[1-[2-[3-[3-[2-(3-butylsulfanylpropoxy)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-3-[1-[4-[4-[2-[3-[2-[3-[3-[2-(3-butylsulfanylpropoxymethyl)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-2-[3-[2-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-3-[3-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propoxy]-3-[3-ethoxy-2-[3-(3-sulfonatopropylsulfanyl)propoxy]propoxy]propoxy]phenyl]sulfonylphenoxy]-3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-ethoxypropoxy]propylsulfanyl]propane-1-sulfonate tetrasulfite |
|---|---|
| PubChem CID | 158613572 |
| Molecular Formula | C163H310O72S16-10 |
| Molecular Weight | 3935.27 g/mol |
| Exact Mass | 3931.62 |
| IUPAC Name | 3-[3-[3-[1-[2-[3-(3-butylsulfanylpropoxy)-2-ethoxypropoxy]-3-[3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-3-[1-[2-[3-[3-[2-(3-butylsulfanylpropoxy)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-3-[1-[4-[4-[2-[3-[2-[3-[3-[2-(3-butylsulfanylpropoxymethyl)-3-ethoxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-3-hydroxypropoxy]-2-[3-[2-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-3-[3-[2-ethoxy-3-(3-propylsulfanylpropoxy)propoxy]-2-hydroxypropoxy]propoxy]-2-hydroxypropoxy]propoxy]-3-[3-ethoxy-2-[3-(3-sulfonatopropylsulfanyl)propoxy]propoxy]propoxy]phenyl]sulfonylphenoxy]-3-[3-ethoxy-2-(3-propylsulfanylpropoxy)propoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxy-2-ethoxypropoxy]propylsulfanyl]propane-1-sulfonate tetrasulfite |
| SMILES | CCCCSCCCOCC(COCC)COCC(O)COCC(O)COC(CO)COCC(COC(COCC(COCC)OCCCSCCCS(=O)(=O)[O-])COc1ccc(S(=O)(=O)c2ccc(OCC(COCC(COCC)OCCCSCCC)OCC(COCC(CO)OCC(O)COCC(O)COCC(COCC)OCCCSCCCC)OCC(COCC(COCC(O)COCC(COCC)OCCCSCCC)OCC(COCCCSCCCC)OCC)OCC(COCCCSCCCS(=O)(=O)[O-])OCC)cc2)cc1)OCC(O)COCC(COCC(O)COCC(COCCCSCCC)OCC)OCC(COCCCSCCC)OCC.O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-].O=S([O-])[O-] |
| InChI | InChI=1S/C163H312O60S12.4H2O3S/c1-17-33-68-228-73-36-55-186-87-135(86-181-24-8)88-191-89-136(166)90-192-97-140(170)100-213-145(84-164)103-200-122-157(215-102-142(172)99-199-119-152(218-127-154(206-30-14)110-188-57-38-72-225-65-21-5)118-197-95-138(168)93-194-113-147(205-29-13)109-187-56-37-71-224-64-20-4)132-221-158(124-202-117-151(108-185-28-12)212-63-44-79-232-81-46-83-234(176,177)178)130-216-143-47-51-162(52-48-143)235(179,180)163-53-49-144(50-54-163)217-131-159(125-203-116-150(107-184-27-11)211-61-42-77-227-67-23-7)222-133-160(123-201-104-146(85-165)214-101-141(171)98-193-91-137(167)92-195-114-149(106-183-26-10)210-62-43-78-230-70-35-19-3)223-134-161(220-129-156(208-32-16)112-190-59-40-75-231-80-45-82-233(173,174)175)126-204-121-153(219-128-155(207-31-15)111-189-58-39-74-229-69-34-18-2)120-198-96-139(169)94-196-115-148(105-182-25-9)209-60-41-76-226-66-22-6;4*1-4(2)3/h47-54,135-142,145-161,164-172H,17-46,55-134H2,1-16H3,(H,173,174,175)(H,176,177,178);4*(H2,1,2,3)/p-10 |
| InChIKey | SYEFUTFBQYPOBL-UHFFFAOYSA-D |
| XLogP | 12.53 |
| TPSA | 980.26 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 81 |
| Rotatable Bonds | 191 |
| Heavy Atoms | 251 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3935.27 |
| LogP ≤ 5 | 12.53 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 81 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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