CID 131866370

C26H44NaO9 — CID 131866370

IUPAC—
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]([C@@H](O)[C@@H](C)[C@H](C)O)O[C@H]2[C@H]1O.[Na]
InChIInChI=1S/C26H44O9.Na/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)26-19(15-34-20)14-21(35-26)24(31)17(2)18(3)27;/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/b16-13+;/t17-,18-,19-,20-,21+,24-,25-,26+;/m0./s1
InChIKeyFEEMOESUBWDFBN-BWHRDUBESA-N
MW523.62 g/mol
LogP2.21
Rot. Bonds15

About CID 131866370

CID 131866370 (PubChem CID 131866370) has the molecular formula C26H44NaO9 and a molecular weight of 523.62 g/mol.

Molecular Properties

Compound NameCID 131866370
PubChem CID131866370
Molecular FormulaC26H44NaO9
Molecular Weight523.62 g/mol
Exact Mass523.29
IUPAC Name—
SMILESC/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]([C@@H](O)[C@@H](C)[C@H](C)O)O[C@H]2[C@H]1O.[Na]
InChIInChI=1S/C26H44O9.Na/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)26-19(15-34-20)14-21(35-26)24(31)17(2)18(3)27;/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/b16-13+;/t17-,18-,19-,20-,21+,24-,25-,26+;/m0./s1
InChIKeyFEEMOESUBWDFBN-BWHRDUBESA-N
XLogP2.21
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-[(E)-4-[(2S,3R,4R,5S)-5-(3-chloro-2,5-dihydroxy-4-methylhexyl)-3,4-dihydroxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 135391012
9-[(E)-4-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S,3R)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 129009896
9-[(E)-4-[(2S,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 130277704
9-[(E)-4-[(2S,3R,4R)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 16760209
9-[(E)-4-[3,4-dihydroxy-5-[(E)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 13292875
CID 131844913
CID 131844913
9-[(E)-4-[(2S,3R,4R,5S)-4-hydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-3-propanoyloxyoxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 87577345
9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2R,3S)-3-sulfooxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoic acid
CID 170454880
9-[4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynon-4-enoic acid
CID 171148501
sodium 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 23686051
methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 73176991
chloro 9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
CID 145077837

Frequently Asked Questions

What is the IUPAC name of CID 131866370?
The IUPAC name of CID 131866370 (CID 131866370) is not available.
What is the SMILES notation for CID 131866370?
The canonical SMILES for CID 131866370 is C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@@H]2C[C@H]([C@@H](O)[C@@H](C)[C@H](C)O)O[C@H]2[C@H]1O.[Na].
What is the InChIKey of CID 131866370?
The InChIKey is FEEMOESUBWDFBN-BWHRDUBESA-N. The full InChI is InChI=1S/C26H44O9.Na/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)26-19(15-34-20)14-21(35-26)24(31)17(2)18(3)27;/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/b16-13+;/t17-,18-,19-,20-,21+,24-,25-,26+;/m0./s1.
What are the key properties of CID 131866370?
CID 131866370 has a molecular weight of 523.62 g/mol, XLogP of 2.21, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131866370 is sourced from PubChem (CID 131866370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).