CID 159904860

C28H39BNaO14 — CID 159904860

IUPAC—
SMILESO=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1.OC[C@H]1O[C@@H](CC(O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[B].[H-].[Na+]
InChIInChI=1S/C14H20O7.C14H18O7.B.Na.H/c2*15-6-11-13(19)14(20)12(18)10(21-11)5-9(17)7-1-3-8(16)4-2-7;;;/h1-4,9-20H,5-6H2;1-4,10-16,18-20H,5-6H2;;;/q;;;+1;-1/t9?,10-,11+,12-,13+,14+;10-,11+,12-,13+,14+;;;/m00.../s1
InChIKeyAXZJDABFIKEHLA-XIAUAUFGSA-N
MW633.41 g/mol
LogP-5.80
Rot. Bonds8

About CID 159904860

CID 159904860 (PubChem CID 159904860) has the molecular formula C28H39BNaO14 and a molecular weight of 633.41 g/mol.

Molecular Properties

Compound NameCID 159904860
PubChem CID159904860
Molecular FormulaC28H39BNaO14
Molecular Weight633.41 g/mol
Exact Mass633.23
IUPAC Name—
SMILESO=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1.OC[C@H]1O[C@@H](CC(O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[B].[H-].[Na+]
InChIInChI=1S/C14H20O7.C14H18O7.B.Na.H/c2*15-6-11-13(19)14(20)12(18)10(21-11)5-9(17)7-1-3-8(16)4-2-7;;;/h1-4,9-20H,5-6H2;1-4,10-16,18-20H,5-6H2;;;/q;;;+1;-1/t9?,10-,11+,12-,13+,14+;10-,11+,12-,13+,14+;;;/m00.../s1
InChIKeyAXZJDABFIKEHLA-XIAUAUFGSA-N
XLogP-5.80
TPSA258.06 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.41
LogP ≤ 5-5.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]ethanone
CID 11992820
1-(4-hydroxyphenyl)-2-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanone
CID 25114974
3-hydroxy-1-(4-hydroxyphenyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
CID 91485925
(3R,4R,5S,6R)-2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70651319
(2R,3R,4R,5S,6R)-2-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11992825
1-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
CID 163046599
(2S,3R,4S,5S,6R)-2-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848592
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75614524
(2S,3R,4S,5S,6R)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848591
(2S,3S,4S,5R,6S)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848590
(2S,3S,4R,5S,6R)-6-(2-hydroxy-2-phenylethyl)oxane-2,3,4,5-tetrol
CID 24752037
1-(furan-2-yl)-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 67764538

Frequently Asked Questions

What is the IUPAC name of CID 159904860?
The IUPAC name of CID 159904860 (CID 159904860) is not available.
What is the SMILES notation for CID 159904860?
The canonical SMILES for CID 159904860 is O=C(C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1.OC[C@H]1O[C@@H](CC(O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O.[B].[H-].[Na+].
What is the InChIKey of CID 159904860?
The InChIKey is AXZJDABFIKEHLA-XIAUAUFGSA-N. The full InChI is InChI=1S/C14H20O7.C14H18O7.B.Na.H/c2*15-6-11-13(19)14(20)12(18)10(21-11)5-9(17)7-1-3-8(16)4-2-7;;;/h1-4,9-20H,5-6H2;1-4,10-16,18-20H,5-6H2;;;/q;;;+1;-1/t9?,10-,11+,12-,13+,14+;10-,11+,12-,13+,14+;;;/m00.../s1.
What are the key properties of CID 159904860?
CID 159904860 has a molecular weight of 633.41 g/mol, XLogP of -5.80, 8 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159904860 is sourced from PubChem (CID 159904860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).