CID 58667817

C23H43B2N2O15P3 — CID 58667817

IUPAC—
SMILES[B]C1CC(OP(=O)(O)OC)C(COP(=O)(NC(=O)CCCNC(=O)CCCCCC)OC2CC([B])OC2COP(=O)(O)OC)O1
InChIInChI=1S/C23H43B2N2O15P3/c1-4-5-6-7-9-22(28)26-11-8-10-23(29)27-43(30,37-14-18-17(13-21(25)39-18)42-45(33,34)36-3)41-16-12-20(24)40-19(16)15-38-44(31,32)35-2/h16-21H,4-15H2,1-3H3,(H,26,28)(H,31,32)(H,33,34)(H,27,29,30)
InChIKeyHEQBSRPRIXVOLG-UHFFFAOYSA-N
MW702.14 g/mol
LogP1.94
Rot. Bonds22

About CID 58667817

CID 58667817 (PubChem CID 58667817) has the molecular formula C23H43B2N2O15P3 and a molecular weight of 702.14 g/mol.

Molecular Properties

Compound NameCID 58667817
PubChem CID58667817
Molecular FormulaC23H43B2N2O15P3
Molecular Weight702.14 g/mol
Exact Mass702.21
IUPAC Name—
SMILES[B]C1CC(OP(=O)(O)OC)C(COP(=O)(NC(=O)CCCNC(=O)CCCCCC)OC2CC([B])OC2COP(=O)(O)OC)O1
InChIInChI=1S/C23H43B2N2O15P3/c1-4-5-6-7-9-22(28)26-11-8-10-23(29)27-43(30,37-14-18-17(13-21(25)39-18)42-45(33,34)36-3)41-16-12-20(24)40-19(16)15-38-44(31,32)35-2/h16-21H,4-15H2,1-3H3,(H,26,28)(H,31,32)(H,33,34)(H,27,29,30)
InChIKeyHEQBSRPRIXVOLG-UHFFFAOYSA-N
XLogP1.94
TPSA223.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.14
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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CID 153446261
[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-[[(2R,5R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
CID 170732539
ethoxy-[5-(tetradecanoylamino)pentyl]phosphinic acid
CID 85470252
methyl 4-(tridecanoylamino)butanoate
CID 101398455
CID 89434036
CID 89434036
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070
CID 174019264
CID 174019264
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556

Frequently Asked Questions

What is the IUPAC name of CID 58667817?
The IUPAC name of CID 58667817 (CID 58667817) is not available.
What is the SMILES notation for CID 58667817?
The canonical SMILES for CID 58667817 is [B]C1CC(OP(=O)(O)OC)C(COP(=O)(NC(=O)CCCNC(=O)CCCCCC)OC2CC([B])OC2COP(=O)(O)OC)O1.
What is the InChIKey of CID 58667817?
The InChIKey is HEQBSRPRIXVOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43B2N2O15P3/c1-4-5-6-7-9-22(28)26-11-8-10-23(29)27-43(30,37-14-18-17(13-21(25)39-18)42-45(33,34)36-3)41-16-12-20(24)40-19(16)15-38-44(31,32)35-2/h16-21H,4-15H2,1-3H3,(H,26,28)(H,31,32)(H,33,34)(H,27,29,30).
What are the key properties of CID 58667817?
CID 58667817 has a molecular weight of 702.14 g/mol, XLogP of 1.94, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58667817 is sourced from PubChem (CID 58667817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).