1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one

C37H76N2O24 — CID 175633672

IUPAC1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one
SMILESCC(=O)CN(C)CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H76N2O24/c1-22(42)3-38(2)4-23(43)10-58-12-25(45)14-60-16-27(47)18-62-20-29(49)21-63-19-28(48)17-61-15-26(46)13-59-11-24(44)5-39(6-30(50)34(54)36(56)32(52)8-40)7-31(51)35(55)37(57)33(53)9-41/h23-37,40-41,43-57H,3-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31-,32+,33+,34+,35+,36+,37+/m0/s1
InChIKeyBUWZVDBWFQEIKE-BARXZSHQSA-N
MW933.00 g/mol
LogP-10.69
Rot. Bonds42

About 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one

1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one (PubChem CID 175633672) has the molecular formula C37H76N2O24 and a molecular weight of 933.00 g/mol. Its IUPAC name is 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one.

Molecular Properties

Compound Name1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one
PubChem CID175633672
Molecular FormulaC37H76N2O24
Molecular Weight933.00 g/mol
Exact Mass932.48
IUPAC Name1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one
SMILESCC(=O)CN(C)CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H76N2O24/c1-22(42)3-38(2)4-23(43)10-58-12-25(45)14-60-16-27(47)18-62-20-29(49)21-63-19-28(48)17-61-15-26(46)13-59-11-24(44)5-39(6-30(50)34(54)36(56)32(52)8-40)7-31(51)35(55)37(57)33(53)9-41/h23-37,40-41,43-57H,3-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31-,32+,33+,34+,35+,36+,37+/m0/s1
InChIKeyBUWZVDBWFQEIKE-BARXZSHQSA-N
XLogP-10.69
TPSA422.84 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.00
LogP ≤ 5-10.69
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Analyze 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one with MolForge

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Related Compounds

3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypentoxy]-2-hydroxypentoxy]-2-hydroxypropanoic acid
CID 175637402
3-[4-[4-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxy-4-methylhexoxy]-2-hydroxypropanoic acid
CID 171850570
[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-[2-[[(2R)-4-[2-[[3-[3-[3-[[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]carbonylamino]ethylamino]-2-(methylamino)-4-oxobutanoyl]amino]ethyl]carbamate
CID 175634079
2-[carboxymethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetic acid
CID 4083060
[3-[3-[3-[3-[3-[3-[bis(2,3,4,6-tetrahydroxyhexyl)amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] N-(2-aminoethyl)carbamate;ethane
CID 177177420
6-(dimethylamino)hexane-1,2,3,4,5-pentol;ethane
CID 171505184
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
CID 4083059
(2R,3R,4R,5S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]hexane-1,2,3,4,5-pentol
CID 171850501
2-[[2-hydroxy-3-(2-methoxyethoxy)propyl]-methylamino]acetic acid
CID 106991340
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R,5S)-6-(dimethylamino)hexane-1,2,3,4,5-pentol;hydrochloride
CID 169438924

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one?
The IUPAC name of 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one (CID 175633672) is 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one.
What is the SMILES notation for 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one?
The canonical SMILES for 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one is CC(=O)CN(C)CC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one?
The InChIKey is BUWZVDBWFQEIKE-BARXZSHQSA-N. The full InChI is InChI=1S/C37H76N2O24/c1-22(42)3-38(2)4-23(43)10-58-12-25(45)14-60-16-27(47)18-62-20-29(49)21-63-19-28(48)17-61-15-26(46)13-59-11-24(44)5-39(6-30(50)34(54)36(56)32(52)8-40)7-31(51)35(55)37(57)33(53)9-41/h23-37,40-41,43-57H,3-21H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31-,32+,33+,34+,35+,36+,37+/m0/s1.
What are the key properties of 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one?
1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one has a molecular weight of 933.00 g/mol, XLogP of -10.69, 42 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[3-[3-[3-[3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-methylamino]propan-2-one is sourced from PubChem (CID 175633672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).