CID 174092195

C30H47BN3O13PS2 — CID 174092195

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1CCCNC(=S)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C30H47BN3O13PS2/c1-18(36)34-23-25(38)24(37)21(15-35)46-28(23)42-14-7-6-12-32-29(49)33-13-8-11-20-26(47-48(40,50)41-2)22(45-27(20)31)17-44-30(39)43-16-19-9-4-3-5-10-19/h3-5,9-10,20-28,35,37-38H,6-8,11-17H2,1-2H3,(H,34,36)(H,40,50)(H2,32,33,49)/t20-,21+,22+,23+,24-,25+,26?,27+,28+,48?/m0/s1
InChIKeyIZTBSAJIXWXAJX-HFPOQYSTSA-N
MW763.63 g/mol
LogP0.08
Rot. Bonds19

About CID 174092195

CID 174092195 (PubChem CID 174092195) has the molecular formula C30H47BN3O13PS2 and a molecular weight of 763.63 g/mol.

Molecular Properties

Compound NameCID 174092195
PubChem CID174092195
Molecular FormulaC30H47BN3O13PS2
Molecular Weight763.63 g/mol
Exact Mass763.24
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1CCCNC(=S)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C30H47BN3O13PS2/c1-18(36)34-23-25(38)24(37)21(15-35)46-28(23)42-14-7-6-12-32-29(49)33-13-8-11-20-26(47-48(40,50)41-2)22(45-27(20)31)17-44-30(39)43-16-19-9-4-3-5-10-19/h3-5,9-10,20-28,35,37-38H,6-8,11-17H2,1-2H3,(H,34,36)(H,40,50)(H2,32,33,49)/t20-,21+,22+,23+,24-,25+,26?,27+,28+,48?/m0/s1
InChIKeyIZTBSAJIXWXAJX-HFPOQYSTSA-N
XLogP0.08
TPSA215.76 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.63
LogP ≤ 50.08
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze CID 174092195 with MolForge

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Related Compounds

CID 174092185
CID 174092185
CID 174092181
CID 174092181
CID 174092117
CID 174092117
CID 174092184
CID 174092184
CID 174092106
CID 174092106
CID 174092112
CID 174092112
[(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,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174092152
CID 174092026
CID 174092026
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
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 174092195?
The IUPAC name of CID 174092195 (CID 174092195) is not available.
What is the SMILES notation for CID 174092195?
The canonical SMILES for CID 174092195 is [B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(O)(=S)OC)[C@@H]1CCCNC(=S)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092195?
The InChIKey is IZTBSAJIXWXAJX-HFPOQYSTSA-N. The full InChI is InChI=1S/C30H47BN3O13PS2/c1-18(36)34-23-25(38)24(37)21(15-35)46-28(23)42-14-7-6-12-32-29(49)33-13-8-11-20-26(47-48(40,50)41-2)22(45-27(20)31)17-44-30(39)43-16-19-9-4-3-5-10-19/h3-5,9-10,20-28,35,37-38H,6-8,11-17H2,1-2H3,(H,34,36)(H,40,50)(H2,32,33,49)/t20-,21+,22+,23+,24-,25+,26?,27+,28+,48?/m0/s1.
What are the key properties of CID 174092195?
CID 174092195 has a molecular weight of 763.63 g/mol, XLogP of 0.08, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092195 is sourced from PubChem (CID 174092195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).