CID 58241719

C31H55BO18 — CID 58241719

IUPAC—
SMILES[B]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1(C(=O)O)CC(O)C(CC(C)=O)C(C(O)C(O)CO)O1
InChIInChI=1S/C31H55BO18/c1-23(34)20-24-25(35)21-31(30(39)40,50-29(24)28(38)26(36)22-33)49-19-18-48-17-16-47-15-14-46-13-12-45-11-10-44-9-8-43-7-6-42-5-4-41-3-2-27(32)37/h24-26,28-29,33,35-36,38H,2-22H2,1H3,(H,39,40)
InChIKeyBITMYUHQRGQEFL-UHFFFAOYSA-N
MW726.57 g/mol
LogP-2.54
Rot. Bonds34

About CID 58241719

CID 58241719 (PubChem CID 58241719) has the molecular formula C31H55BO18 and a molecular weight of 726.57 g/mol.

Molecular Properties

Compound NameCID 58241719
PubChem CID58241719
Molecular FormulaC31H55BO18
Molecular Weight726.57 g/mol
Exact Mass726.35
IUPAC Name—
SMILES[B]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1(C(=O)O)CC(O)C(CC(C)=O)C(C(O)C(O)CO)O1
InChIInChI=1S/C31H55BO18/c1-23(34)20-24-25(35)21-31(30(39)40,50-29(24)28(38)26(36)22-33)49-19-18-48-17-16-47-15-14-46-13-12-45-11-10-44-9-8-43-7-6-42-5-4-41-3-2-27(32)37/h24-26,28-29,33,35-36,38H,2-22H2,1H3,(H,39,40)
InChIKeyBITMYUHQRGQEFL-UHFFFAOYSA-N
XLogP-2.54
TPSA244.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.57
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-2,4-dihydroxy-5-(3-hydroxy-2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;(2R,4R,5R)-2,4-dihydroxy-5-(2-oxopropyl)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 160705303
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
4-hydroxy-5-(3-methyl-2-oxohexyl)-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59672519
(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-propoxyoxane-2-carboxylic acid
CID 25113110
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
(2R,5R)-5-acetamido-4-hydroxy-2-[(3R)-2,3,4,5-tetrahydroxypentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 71287920
(2R,4S,5R)-4-hydroxy-2-methoxy-5-(4-oxopentanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 58718665
4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethoxy]-4-oxobutanoyl]amino]-2-(2-methylpropoxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 162099207
2,4-dihydroxy-5-[4-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-2-oxobutyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59745476
(4S,5R,6R)-5-acetamido-4-hydroxy-2-propan-2-yloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175567334
(2R,4R,5R)-4-hydroxy-2-methoxy-5-[[2-[2-(2-methoxyethoxy)ethoxycarbonylamino]acetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90124691

Frequently Asked Questions

What is the IUPAC name of CID 58241719?
The IUPAC name of CID 58241719 (CID 58241719) is not available.
What is the SMILES notation for CID 58241719?
The canonical SMILES for CID 58241719 is [B]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1(C(=O)O)CC(O)C(CC(C)=O)C(C(O)C(O)CO)O1.
What is the InChIKey of CID 58241719?
The InChIKey is BITMYUHQRGQEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55BO18/c1-23(34)20-24-25(35)21-31(30(39)40,50-29(24)28(38)26(36)22-33)49-19-18-48-17-16-47-15-14-46-13-12-45-11-10-44-9-8-43-7-6-42-5-4-41-3-2-27(32)37/h24-26,28-29,33,35-36,38H,2-22H2,1H3,(H,39,40).
What are the key properties of CID 58241719?
CID 58241719 has a molecular weight of 726.57 g/mol, XLogP of -2.54, 34 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58241719 is sourced from PubChem (CID 58241719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).