N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide

C21H37NO12 — CID 123164760

IUPACN-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC1C(O)OC(CO)C(C(C)(C)OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C21H37NO12/c1-9(25)5-4-6-12(26)22-14-16(28)13(10(7-23)32-19(14)31)21(2,3)34-20-18(30)17(29)15(27)11(8-24)33-20/h10-11,13-20,23-24,27-31H,4-8H2,1-3H3,(H,22,26)
InChIKeyBMVVSTMVNHBNDN-UHFFFAOYSA-N
MW495.52 g/mol
LogP-3.49
Rot. Bonds10

About N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide

N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide (PubChem CID 123164760) has the molecular formula C21H37NO12 and a molecular weight of 495.52 g/mol. Its IUPAC name is N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide.

Molecular Properties

Compound NameN-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide
PubChem CID123164760
Molecular FormulaC21H37NO12
Molecular Weight495.52 g/mol
Exact Mass495.23
IUPAC NameN-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide
SMILESCC(=O)CCCC(=O)NC1C(O)OC(CO)C(C(C)(C)OC2OC(CO)C(O)C(O)C2O)C1O
InChIInChI=1S/C21H37NO12/c1-9(25)5-4-6-12(26)22-14-16(28)13(10(7-23)32-19(14)31)21(2,3)34-20-18(30)17(29)15(27)11(8-24)33-20/h10-11,13-20,23-24,27-31H,4-8H2,1-3H3,(H,22,26)
InChIKeyBMVVSTMVNHBNDN-UHFFFAOYSA-N
XLogP-3.49
TPSA215.47 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.52
LogP ≤ 5-3.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Related Compounds

4-oxo-N-[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 91483902
4-oxo-N-[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 59064645
4-oxo-N-[(2S,3R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 58545355
2-methoxy-N-[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 90352180
2-methoxy-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 122524880
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[(2S,3R,4R,5S,6S)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11892992
N-[(3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 71298076
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide?
The IUPAC name of N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide (CID 123164760) is N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide.
What is the SMILES notation for N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide?
The canonical SMILES for N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide is CC(=O)CCCC(=O)NC1C(O)OC(CO)C(C(C)(C)OC2OC(CO)C(O)C(O)C2O)C1O.
What is the InChIKey of N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide?
The InChIKey is BMVVSTMVNHBNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO12/c1-9(25)5-4-6-12(26)22-14-16(28)13(10(7-23)32-19(14)31)21(2,3)34-20-18(30)17(29)15(27)11(8-24)33-20/h10-11,13-20,23-24,27-31H,4-8H2,1-3H3,(H,22,26).
What are the key properties of N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide?
N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide has a molecular weight of 495.52 g/mol, XLogP of -3.49, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dihydroxy-6-(hydroxymethyl)-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxan-3-yl]-5-oxohexanamide is sourced from PubChem (CID 123164760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).