3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol

C47H96O29 — CID 134336101

About 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol

3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol (PubChem CID 134336101) has the molecular formula C47H96O29 and a molecular weight of 1125.26 g/mol. Its IUPAC name is 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol
• PubChem CID: 134336101
• Molecular Formula: C47H96O29
• Molecular Weight: 1125.26 g/mol
• Exact Mass: 1124.60
• IUPAC Name: 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol
• SMILES: CCC(O)COCC(COCC(O)CO)OCC(COC(COCC(O)CO)COCC(O)CO)OC[C@@H](C)COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO
• InChI: InChI=1S/C47H96O29/c1-3-34(55)13-63-21-42(22-64-14-35(56)4-48)73-29-46(30-74-43(23-65-15-36(57)5-49)24-66-16-37(58)6-50)71-11-33(2)12-72-47(31-75-44(25-67-17-38(59)7-51)26-68-18-39(60)8-52)32-76-45(27-69-19-40(61)9-53)28-70-20-41(62)10-54/h33-62H,3-32H2,1-2H3/t33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?/m1/s1
• InChIKey: NXLKQSAHLRQWME-NIQKEYIESA-N
• XLogP: -7.69
• TPSA: 432.67 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 29
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.26
LogP ≤ 5	-7.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol?

The IUPAC name of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol (CID 134336101) is 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol.

What is the SMILES notation for 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol?

The canonical SMILES for 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol is CCC(O)COCC(COCC(O)CO)OCC(COC(COCC(O)CO)COCC(O)CO)OC[C@@H](C)COC(COC(COCC(O)CO)COCC(O)CO)COC(COCC(O)CO)COCC(O)CO.

What is the InChIKey of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol?

The InChIKey is NXLKQSAHLRQWME-NIQKEYIESA-N. The full InChI is InChI=1S/C47H96O29/c1-3-34(55)13-63-21-42(22-64-14-35(56)4-48)73-29-46(30-74-43(23-65-15-36(57)5-49)24-66-16-37(58)6-50)71-11-33(2)12-72-47(31-75-44(25-67-17-38(59)7-51)26-68-18-39(60)8-52)32-76-45(27-69-19-40(61)9-53)28-70-20-41(62)10-54/h33-62H,3-32H2,1-2H3/t33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?/m1/s1.

What are the key properties of 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol?

3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol has a molecular weight of 1125.26 g/mol, XLogP of -7.69, 58 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2R)-3-[1,3-bis[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propan-2-yloxy]-2-methylpropoxy]-3-[1,3-bis(2,3-dihydroxypropoxy)propan-2-yloxy]propoxy]-3-(2-hydroxybutoxy)propoxy]propane-1,2-diol is sourced from PubChem (CID 134336101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).