CID 174092181

C34H55BN3O15P — CID 174092181

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCCCCCNC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C34H55BN3O15P/c1-22(40)38-27-29(42)28(41)25(19-39)52-32(27)48-18-12-11-17-37-33(43)36-16-10-5-3-4-9-15-24-30(53-54(45,46)47-2)26(51-31(24)35)21-50-34(44)49-20-23-13-7-6-8-14-23/h6-8,13-14,24-32,39,41-42H,3-5,9-12,15-21H2,1-2H3,(H,38,40)(H,45,46)(H2,36,37,43)/t24-,25+,26+,27+,28-,29+,30?,31+,32+/m0/s1
InChIKeyATIUVBNPDQQHJI-YZCUIEDVSA-N
MW787.61 g/mol
LogP1.36
Rot. Bonds23

About CID 174092181

CID 174092181 (PubChem CID 174092181) has the molecular formula C34H55BN3O15P and a molecular weight of 787.61 g/mol.

Molecular Properties

Compound NameCID 174092181
PubChem CID174092181
Molecular FormulaC34H55BN3O15P
Molecular Weight787.61 g/mol
Exact Mass787.35
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCCCCCNC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C34H55BN3O15P/c1-22(40)38-27-29(42)28(41)25(19-39)52-32(27)48-18-12-11-17-37-33(43)36-16-10-5-3-4-9-15-24-30(53-54(45,46)47-2)26(51-31(24)35)21-50-34(44)49-20-23-13-7-6-8-14-23/h6-8,13-14,24-32,39,41-42H,3-5,9-12,15-21H2,1-2H3,(H,38,40)(H,45,46)(H2,36,37,43)/t24-,25+,26+,27+,28-,29+,30?,31+,32+/m0/s1
InChIKeyATIUVBNPDQQHJI-YZCUIEDVSA-N
XLogP1.36
TPSA249.90 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.61
LogP ≤ 51.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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 174092185
CID 174092185
CID 174092195
CID 174092195
CID 174092117
CID 174092117
CID 174092184
CID 174092184
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
CID 174088396
[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid
CID 174092231
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
2-[[(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11181102
CID 174092112
CID 174092112
CID 174092106
CID 174092106
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868

Frequently Asked Questions

What is the IUPAC name of CID 174092181?
The IUPAC name of CID 174092181 (CID 174092181) is not available.
What is the SMILES notation for CID 174092181?
The canonical SMILES for CID 174092181 is [B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCCCCCNC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092181?
The InChIKey is ATIUVBNPDQQHJI-YZCUIEDVSA-N. The full InChI is InChI=1S/C34H55BN3O15P/c1-22(40)38-27-29(42)28(41)25(19-39)52-32(27)48-18-12-11-17-37-33(43)36-16-10-5-3-4-9-15-24-30(53-54(45,46)47-2)26(51-31(24)35)21-50-34(44)49-20-23-13-7-6-8-14-23/h6-8,13-14,24-32,39,41-42H,3-5,9-12,15-21H2,1-2H3,(H,38,40)(H,45,46)(H2,36,37,43)/t24-,25+,26+,27+,28-,29+,30?,31+,32+/m0/s1.
What are the key properties of CID 174092181?
CID 174092181 has a molecular weight of 787.61 g/mol, XLogP of 1.36, 23 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092181 is sourced from PubChem (CID 174092181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).