CID 167499731

C19H25BN2O12 — CID 167499731

IUPAC—
SMILES[B]OC(=O)N(C)CCN(C)C(=O)OCc1ccc(O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H25BN2O12/c1-21(5-6-22(2)19(30)34-20)18(29)31-8-9-3-4-10(23)7-11(9)32-17-14(26)12(24)13(25)15(33-17)16(27)28/h3-4,7,12-15,17,23-26H,5-6,8H2,1-2H3,(H,27,28)/t12-,13-,14+,15-,17+/m0/s1
InChIKeyCMHPQCJVMUITBF-KSXIZUIISA-N
MW484.22 g/mol
LogP-1.62
Rot. Bonds8

About CID 167499731

CID 167499731 (PubChem CID 167499731) has the molecular formula C19H25BN2O12 and a molecular weight of 484.22 g/mol.

Molecular Properties

Compound NameCID 167499731
PubChem CID167499731
Molecular FormulaC19H25BN2O12
Molecular Weight484.22 g/mol
Exact Mass484.15
IUPAC Name—
SMILES[B]OC(=O)N(C)CCN(C)C(=O)OCc1ccc(O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H25BN2O12/c1-21(5-6-22(2)19(30)34-20)18(29)31-8-9-3-4-10(23)7-11(9)32-17-14(26)12(24)13(25)15(33-17)16(27)28/h3-4,7,12-15,17,23-26H,5-6,8H2,1-2H3,(H,27,28)/t12-,13-,14+,15-,17+/m0/s1
InChIKeyCMHPQCJVMUITBF-KSXIZUIISA-N
XLogP-1.62
TPSA195.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-5-[(2-methylpropan-2-yl)oxy]phenoxy]oxane-2-carboxylic acid
CID 140721841
(3S,4S,5R,6S)-6-[2-(3-aminopropanoylamino)-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 164587913
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[[2-[methoxycarbonyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]-2-[3-[[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)acetyl]amino]propanoylamino]phenoxy]oxane-2-carboxylic acid
CID 155589209
3,4,5-trihydroxy-6-[4-hydroxy-2-[3-(2-hydroxyphenyl)propanoyl]phenoxy]oxane-2-carboxylic acid
CID 131838979
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(3S,5R)-6-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamoyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 170571061
(2S,3S,4S,5R,6S)-6-[2-(3-acetamidopropanoylamino)-4-[[2-[acetyl(methyl)amino]ethyl-methylcarbamoyl]oxymethyl]phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid
CID 163265498
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylic acid
CID 164543026
6-[3,5-dihydroxy-2-(3-phenylpropanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131834457

Frequently Asked Questions

What is the IUPAC name of CID 167499731?
The IUPAC name of CID 167499731 (CID 167499731) is not available.
What is the SMILES notation for CID 167499731?
The canonical SMILES for CID 167499731 is [B]OC(=O)N(C)CCN(C)C(=O)OCc1ccc(O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of CID 167499731?
The InChIKey is CMHPQCJVMUITBF-KSXIZUIISA-N. The full InChI is InChI=1S/C19H25BN2O12/c1-21(5-6-22(2)19(30)34-20)18(29)31-8-9-3-4-10(23)7-11(9)32-17-14(26)12(24)13(25)15(33-17)16(27)28/h3-4,7,12-15,17,23-26H,5-6,8H2,1-2H3,(H,27,28)/t12-,13-,14+,15-,17+/m0/s1.
What are the key properties of CID 167499731?
CID 167499731 has a molecular weight of 484.22 g/mol, XLogP of -1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167499731 is sourced from PubChem (CID 167499731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).