CID 170589273

C27H53BO6P+ — CID 170589273

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)C(O[P+](=O)O)C1OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H52BO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-26-25(34-35(30)31)24(23-29)33-27(26)28/h24-27,29H,2-23H2,1H3/p+1/t24-,25?,26?,27-/m1/s1
InChIKeyBVMLSUSEGFRMFA-JGYHXSOQSA-O
MW515.50 g/mol
LogP7.11
Rot. Bonds25

About CID 170589273

CID 170589273 (PubChem CID 170589273) has the molecular formula C27H53BO6P+ and a molecular weight of 515.50 g/mol.

Molecular Properties

Compound NameCID 170589273
PubChem CID170589273
Molecular FormulaC27H53BO6P+
Molecular Weight515.50 g/mol
Exact Mass515.37
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)C(O[P+](=O)O)C1OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H52BO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-26-25(34-35(30)31)24(23-29)33-27(26)28/h24-27,29H,2-23H2,1H3/p+1/t24-,25?,26?,27-/m1/s1
InChIKeyBVMLSUSEGFRMFA-JGYHXSOQSA-O
XLogP7.11
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

CID 123584477
CID 123584477
CID 88985351
CID 88985351
(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tripentoxyoxan-2-ol
CID 173460105
(2R,3R,4S,5R,6R)-4-dodecoxy-2-(hydroxymethyl)-5,6-dioctoxyoxan-3-ol
CID 101366680
[(2R,3S,4R)-3,5-dimethoxy-4-octadecoxyoxolan-2-yl]methanol
CID 22828524
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-tetradecoxyoxan-2-olate
CID 22209772
(2S,5S)-3,4,5-tributoxy-6-(hydroxymethyl)oxan-2-ol
CID 70806740
[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[6-[[(2R)-2-hexadecanoyloxypropanoyl]amino]hexoxy]-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590700
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-[6-(2-octadecanoyloxypropanoylamino)hexoxy]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 174036493

Frequently Asked Questions

What is the IUPAC name of CID 170589273?
The IUPAC name of CID 170589273 (CID 170589273) is not available.
What is the SMILES notation for CID 170589273?
The canonical SMILES for CID 170589273 is [B][C@@H]1O[C@H](CO)C(O[P+](=O)O)C1OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of CID 170589273?
The InChIKey is BVMLSUSEGFRMFA-JGYHXSOQSA-O. The full InChI is InChI=1S/C27H52BO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32-26-25(34-35(30)31)24(23-29)33-27(26)28/h24-27,29H,2-23H2,1H3/p+1/t24-,25?,26?,27-/m1/s1.
What are the key properties of CID 170589273?
CID 170589273 has a molecular weight of 515.50 g/mol, XLogP of 7.11, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170589273 is sourced from PubChem (CID 170589273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).