CID 90398496

C25H48BO18P — CID 90398496

IUPAC—
SMILES[B]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O
InChIInChI=1S/C25H48BO18P/c26-21(27)1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-25-24(30)23(29)22(28)20(44-25)19-43-45(31,32)33/h20,22-25,28-30H,1-19H2,(H2,31,32,33)
InChIKeyMBZPMXRUACSYMD-UHFFFAOYSA-N
MW678.43 g/mol
LogP-2.86
Rot. Bonds31

About CID 90398496

CID 90398496 (PubChem CID 90398496) has the molecular formula C25H48BO18P and a molecular weight of 678.43 g/mol.

Molecular Properties

Compound NameCID 90398496
PubChem CID90398496
Molecular FormulaC25H48BO18P
Molecular Weight678.43 g/mol
Exact Mass678.27
IUPAC Name—
SMILES[B]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O
InChIInChI=1S/C25H48BO18P/c26-21(27)1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-25-24(30)23(29)22(28)20(44-25)19-43-45(31,32)33/h20,22-25,28-30H,1-19H2,(H2,31,32,33)
InChIKeyMBZPMXRUACSYMD-UHFFFAOYSA-N
XLogP-2.86
TPSA236.82 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.43
LogP ≤ 5-2.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl dihydrogen phosphate
CID 91858270
[(2S,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen phosphate
CID 123165399
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl dihydrogen phosphate
CID 70905911
CID 133112741
CID 133112741
[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propyl] N-[2-[2-[2-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethyl]carbamate
CID 122533525
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] hydrogen phosphate
CID 46936503
bis[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]oxy]phosphoryl bis[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] phosphate
CID 87535899
2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]acetic acid
CID 159754254
[3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate
CID 161020195
CID 163774685
CID 163774685
CID 131865245
CID 131865245
2-[3,4,5-trihydroxy-6-[5-[3-[3-[2-methyl-2-[[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(2-phosphonoethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]methyl]-3-[3-oxo-3-[3-[5-[3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]propoxy]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]ethylphosphonic acid
CID 155621126

Frequently Asked Questions

What is the IUPAC name of CID 90398496?
The IUPAC name of CID 90398496 (CID 90398496) is not available.
What is the SMILES notation for CID 90398496?
The canonical SMILES for CID 90398496 is [B]C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOC1OC(COP(=O)(O)O)C(O)C(O)C1O.
What is the InChIKey of CID 90398496?
The InChIKey is MBZPMXRUACSYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48BO18P/c26-21(27)1-2-34-3-4-35-5-6-36-7-8-37-9-10-38-11-12-39-13-14-40-15-16-41-17-18-42-25-24(30)23(29)22(28)20(44-25)19-43-45(31,32)33/h20,22-25,28-30H,1-19H2,(H2,31,32,33).
What are the key properties of CID 90398496?
CID 90398496 has a molecular weight of 678.43 g/mol, XLogP of -2.86, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90398496 is sourced from PubChem (CID 90398496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).