1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol

C51H101N3O24 — CID 139025974

IUPAC1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol
SMILESCC(O)CNC1C(OCC(C)O)[C@H](O[C@@H]2OC(COCC(C)O)[C@@H](O[C@@H]3OC(COCC(C)O)[C@@H](OCC(C)O)C(OCC(C)O)C3NCC(C)O)C(OCC(C)O)C2NCC(C)O)C(COCC(C)O)O[C@H]1OCC(C)O
InChIInChI=1S/C51H101N3O24/c1-26(55)12-52-40-47(71-20-34(9)63)44(38(24-67-16-30(5)59)74-49(40)73-22-36(11)65)77-51-42(54-14-28(3)57)48(72-21-35(10)64)45(39(76-51)25-68-17-31(6)60)78-50-41(53-13-27(2)56)46(70-19-33(8)62)43(69-18-32(7)61)37(75-50)23-66-15-29(4)58/h26-65H,12-25H2,1-11H3/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49-,50+,51+/m1/s1
InChIKeyDLGSBBASGAIJDP-SEICLPINSA-N
MW1140.37 g/mol
LogP-4.40
Rot. Bonds40

About 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol

1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol (PubChem CID 139025974) has the molecular formula C51H101N3O24 and a molecular weight of 1140.37 g/mol. Its IUPAC name is 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol
PubChem CID139025974
Molecular FormulaC51H101N3O24
Molecular Weight1140.37 g/mol
Exact Mass1139.68
IUPAC Name1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol
SMILESCC(O)CNC1C(OCC(C)O)[C@H](O[C@@H]2OC(COCC(C)O)[C@@H](O[C@@H]3OC(COCC(C)O)[C@@H](OCC(C)O)C(OCC(C)O)C3NCC(C)O)C(OCC(C)O)C2NCC(C)O)C(COCC(C)O)O[C@H]1OCC(C)O
InChIInChI=1S/C51H101N3O24/c1-26(55)12-52-40-47(71-20-34(9)63)44(38(24-67-16-30(5)59)74-49(40)73-22-36(11)65)77-51-42(54-14-28(3)57)48(72-21-35(10)64)45(39(76-51)25-68-17-31(6)60)78-50-41(53-13-27(2)56)46(70-19-33(8)62)43(69-18-32(7)61)37(75-50)23-66-15-29(4)58/h26-65H,12-25H2,1-11H3/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49-,50+,51+/m1/s1
InChIKeyDLGSBBASGAIJDP-SEICLPINSA-N
XLogP-4.40
TPSA378.61 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds40
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.37
LogP ≤ 5-4.40
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Analyze 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol?
The IUPAC name of 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol (CID 139025974) is 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol is CC(O)CNC1C(OCC(C)O)[C@H](O[C@@H]2OC(COCC(C)O)[C@@H](O[C@@H]3OC(COCC(C)O)[C@@H](OCC(C)O)C(OCC(C)O)C3NCC(C)O)C(OCC(C)O)C2NCC(C)O)C(COCC(C)O)O[C@H]1OCC(C)O.
What is the InChIKey of 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol?
The InChIKey is DLGSBBASGAIJDP-SEICLPINSA-N. The full InChI is InChI=1S/C51H101N3O24/c1-26(55)12-52-40-47(71-20-34(9)63)44(38(24-67-16-30(5)59)74-49(40)73-22-36(11)65)77-51-42(54-14-28(3)57)48(72-21-35(10)64)45(39(76-51)25-68-17-31(6)60)78-50-41(53-13-27(2)56)46(70-19-33(8)62)43(69-18-32(7)61)37(75-50)23-66-15-29(4)58/h26-65H,12-25H2,1-11H3/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49-,50+,51+/m1/s1.
What are the key properties of 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol?
1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol has a molecular weight of 1140.37 g/mol, XLogP of -4.40, 40 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,5S)-5-[(2S,5S)-5-[(2S,5S)-4,5-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-4-(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)-3-(2-hydroxypropylamino)oxan-2-yl]oxy-2,4-bis(2-hydroxypropoxy)-6-(2-hydroxypropoxymethyl)oxan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139025974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).