N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide

C26H45NO18 — CID 59684210

IUPACN-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
SMILESC/C=C/[C@H](O)[C@H](COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(C)=O
InChIInChI=1S/C26H45NO18/c1-3-4-11(32)10(27-9(2)31)8-40-24-20(38)17(35)22(13(6-29)42-24)45-26-21(39)18(36)23(14(7-30)43-26)44-25-19(37)16(34)15(33)12(5-28)41-25/h3-4,10-26,28-30,32-39H,5-8H2,1-2H3,(H,27,31)/b4-3+/t10-,11-,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?/m0/s1
InChIKeyNYAIZOKIDFHWIY-QZYMWWKDSA-N
MW659.63 g/mol
LogP-7.11
Rot. Bonds13

About N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide

N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide (PubChem CID 59684210) has the molecular formula C26H45NO18 and a molecular weight of 659.63 g/mol. Its IUPAC name is N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
PubChem CID59684210
Molecular FormulaC26H45NO18
Molecular Weight659.63 g/mol
Exact Mass659.26
IUPAC NameN-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
SMILESC/C=C/[C@H](O)[C@H](COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(C)=O
InChIInChI=1S/C26H45NO18/c1-3-4-11(32)10(27-9(2)31)8-40-24-20(38)17(35)22(13(6-29)42-24)45-26-21(39)18(36)23(14(7-30)43-26)44-25-19(37)16(34)15(33)12(5-28)41-25/h3-4,10-26,28-30,32-39H,5-8H2,1-2H3,(H,27,31)/b4-3+/t10-,11-,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?/m0/s1
InChIKeyNYAIZOKIDFHWIY-QZYMWWKDSA-N
XLogP-7.11
TPSA307.01 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.63
LogP ≤ 5-7.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide with MolForge

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Related Compounds

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadeca-4,8-dien-2-yl]acetamide
CID 165248097
N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosa-4,8,12-trien-2-yl]acetamide
CID 165304164
N-[(4E,8E,12E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytricosa-4,8,12-trien-2-yl]acetamide
CID 165273501
N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriaconta-4,8-dien-2-yl]acetamide
CID 165222766
N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexacosa-4,8-dien-2-yl]acetamide
CID 165328614
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhex-4-en-2-yl]propanamide
CID 71095781
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide
CID 67476915
(2S,5R)-2-[(3S,6R)-6-[(Z,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171640410
N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyundecan-2-yl]acetamide
CID 165225116
N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexacosan-2-yl]acetamide
CID 165180967
N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosan-2-yl]acetamide
CID 165239616
N-[2-[6-[6-[(Z)-2-acetamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156963390

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide (CID 59684210) is N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide is C/C=C/[C@H](O)[C@H](COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(C)=O.
What is the InChIKey of N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide?
The InChIKey is NYAIZOKIDFHWIY-QZYMWWKDSA-N. The full InChI is InChI=1S/C26H45NO18/c1-3-4-11(32)10(27-9(2)31)8-40-24-20(38)17(35)22(13(6-29)42-24)45-26-21(39)18(36)23(14(7-30)43-26)44-25-19(37)16(34)15(33)12(5-28)41-25/h3-4,10-26,28-30,32-39H,5-8H2,1-2H3,(H,27,31)/b4-3+/t10-,11-,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?/m0/s1.
What are the key properties of N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide?
N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide has a molecular weight of 659.63 g/mol, XLogP of -7.11, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide is sourced from PubChem (CID 59684210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).