[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

C85H145N5O30 — CID 160940850

IUPAC[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)NC1C(C)OC(COC(C)=O)[C@@H](C)[C@@H]1C.CCCC(=O)NC1C(C)OC(COC(C)=O)[C@@H](C)[C@@H]1C.CCCC(=O)N[C@H]1C(OC(=O)CCC)O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.CCCC(=O)N[C@H]1C(OCC)O[C@H](CO)[C@@H](O)[C@@H]1O.CCCC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H43NO10.C17H25NO6.2C15H27NO4.C12H23NO6/c1-6-11-18(28)27-23-25(36-21(31)14-9-4)24(35-20(30)13-8-3)17(16-33-19(29)12-7-2)34-26(23)37-22(32)15-10-5;1-2-6-13(20)18-14-16(22)15(21)12(9-19)24-17(14)23-10-11-7-4-3-5-8-11;2*1-6-7-14(18)16-15-10(3)9(2)13(20-11(15)4)8-19-12(5)17;1-3-5-8(15)13-9-11(17)10(16)7(6-14)19-12(9)18-4-2/h17,23-26H,6-16H2,1-5H3,(H,27,28);3-5,7-8,12,14-17,19,21-22H,2,6,9-10H2,1H3,(H,18,20);2*9-11,13,15H,6-8H2,1-5H3,(H,16,18);7,9-12,14,16-17H,3-6H2,1-2H3,(H,13,15)/t17-,23-,24-,25-,26?;12-,14-,15-,16-,17?;2*9-,10-,11?,13?,15?;7-,9-,10-,11-,12?/m11001/s1
InChIKeySUMKODAUVZZLEY-BHRLABCXSA-N
MW1717.10 g/mol
LogP5.57
Rot. Bonds39

About [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide

[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (PubChem CID 160940850) has the molecular formula C85H145N5O30 and a molecular weight of 1717.10 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
PubChem CID160940850
Molecular FormulaC85H145N5O30
Molecular Weight1717.10 g/mol
Exact Mass1716.00
IUPAC Name[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
SMILESCCCC(=O)NC1C(C)OC(COC(C)=O)[C@@H](C)[C@@H]1C.CCCC(=O)NC1C(C)OC(COC(C)=O)[C@@H](C)[C@@H]1C.CCCC(=O)N[C@H]1C(OC(=O)CCC)O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.CCCC(=O)N[C@H]1C(OCC)O[C@H](CO)[C@@H](O)[C@@H]1O.CCCC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H43NO10.C17H25NO6.2C15H27NO4.C12H23NO6/c1-6-11-18(28)27-23-25(36-21(31)14-9-4)24(35-20(30)13-8-3)17(16-33-19(29)12-7-2)34-26(23)37-22(32)15-10-5;1-2-6-13(20)18-14-16(22)15(21)12(9-19)24-17(14)23-10-11-7-4-3-5-8-11;2*1-6-7-14(18)16-15-10(3)9(2)13(20-11(15)4)8-19-12(5)17;1-3-5-8(15)13-9-11(17)10(16)7(6-14)19-12(9)18-4-2/h17,23-26H,6-16H2,1-5H3,(H,27,28);3-5,7-8,12,14-17,19,21-22H,2,6,9-10H2,1H3,(H,18,20);2*9-11,13,15H,6-8H2,1-5H3,(H,16,18);7,9-12,14,16-17H,3-6H2,1-2H3,(H,13,15)/t17-,23-,24-,25-,26?;12-,14-,15-,16-,17?;2*9-,10-,11?,13?,15?;7-,9-,10-,11-,12?/m11001/s1
InChIKeySUMKODAUVZZLEY-BHRLABCXSA-N
XLogP5.57
TPSA489.29 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001717.10
LogP ≤ 55.57
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide with MolForge

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Related Compounds

[(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 124631491
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
CID 70480518
[(2R,3R,4R,5R,6R)-5-acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 46237564
[5-acetyloxy-3-methyl-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate;[5-hydroxy-6-(hydroxymethyl)-2,4-bis(phenylmethoxy)oxan-3-yl] acetate
CID 162251399
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-(pentylamino)-6-phenylmethoxyoxan-2-yl]methyl acetate
CID 70508175
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The IUPAC name of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide (CID 160940850) is [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is CCCC(=O)NC1C(C)OC(COC(C)=O)[C@@H](C)[C@@H]1C.CCCC(=O)NC1C(C)OC(COC(C)=O)[C@@H](C)[C@@H]1C.CCCC(=O)N[C@H]1C(OC(=O)CCC)O[C@H](COC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.CCCC(=O)N[C@H]1C(OCC)O[C@H](CO)[C@@H](O)[C@@H]1O.CCCC(=O)N[C@H]1C(OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
The InChIKey is SUMKODAUVZZLEY-BHRLABCXSA-N. The full InChI is InChI=1S/C26H43NO10.C17H25NO6.2C15H27NO4.C12H23NO6/c1-6-11-18(28)27-23-25(36-21(31)14-9-4)24(35-20(30)13-8-3)17(16-33-19(29)12-7-2)34-26(23)37-22(32)15-10-5;1-2-6-13(20)18-14-16(22)15(21)12(9-19)24-17(14)23-10-11-7-4-3-5-8-11;2*1-6-7-14(18)16-15-10(3)9(2)13(20-11(15)4)8-19-12(5)17;1-3-5-8(15)13-9-11(17)10(16)7(6-14)19-12(9)18-4-2/h17,23-26H,6-16H2,1-5H3,(H,27,28);3-5,7-8,12,14-17,19,21-22H,2,6,9-10H2,1H3,(H,18,20);2*9-11,13,15H,6-8H2,1-5H3,(H,16,18);7,9-12,14,16-17H,3-6H2,1-2H3,(H,13,15)/t17-,23-,24-,25-,26?;12-,14-,15-,16-,17?;2*9-,10-,11?,13?,15?;7-,9-,10-,11-,12?/m11001/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide?
[(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide has a molecular weight of 1717.10 g/mol, XLogP of 5.57, 39 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(butanoylamino)-3,4,6-tri(butanoyloxy)oxan-2-yl]methyl butanoate;bis([(3S,4S)-5-(butanoylamino)-3,4,6-trimethyloxan-2-yl]methyl acetate);N-[(3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]butanamide;N-[(3R,4R,5S,6R)-2-ethoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 160940850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).