CID 174092184

C36H52BN2O17PS — CID 174092184

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCNC(=S)CCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C36H52BN2O17PS/c1-21(40)39-30-33(53-24(4)43)32(52-23(3)42)28(19-49-22(2)41)55-35(30)48-17-10-9-15-29(58)38-16-11-14-26-31(56-57(45,46)47-5)27(54-34(26)37)20-51-36(44)50-18-25-12-7-6-8-13-25/h6-8,12-13,26-28,30-35H,9-11,14-20H2,1-5H3,(H,38,58)(H,39,40)(H,45,46)/t26-,27+,28+,30+,31?,32-,33+,34+,35+/m0/s1
InChIKeyKPRRXLGMFPHHQZ-WYBWMDKYSA-N
MW858.66 g/mol
LogP2.52
Rot. Bonds22

About CID 174092184

CID 174092184 (PubChem CID 174092184) has the molecular formula C36H52BN2O17PS and a molecular weight of 858.66 g/mol.

Molecular Properties

Compound NameCID 174092184
PubChem CID174092184
Molecular FormulaC36H52BN2O17PS
Molecular Weight858.66 g/mol
Exact Mass858.28
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCNC(=S)CCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C36H52BN2O17PS/c1-21(40)39-30-33(53-24(4)43)32(52-23(3)42)28(19-49-22(2)41)55-35(30)48-17-10-9-15-29(58)38-16-11-14-26-31(56-57(45,46)47-5)27(54-34(26)37)20-51-36(44)50-18-25-12-7-6-8-13-25/h6-8,12-13,26-28,30-35H,9-11,14-20H2,1-5H3,(H,38,58)(H,39,40)(H,45,46)/t26-,27+,28+,30+,31?,32-,33+,34+,35+/m0/s1
InChIKeyKPRRXLGMFPHHQZ-WYBWMDKYSA-N
XLogP2.52
TPSA239.01 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.66
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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Related Compounds

CID 174092185
CID 174092185
CID 174092181
CID 174092181
[(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
CID 174092195
CID 174092195
CID 174092112
CID 174092112
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
benzyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-[3-(hexadecanethioylamino)propyl]-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methyl carbonate
CID 174092077
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate
CID 172518185

Frequently Asked Questions

What is the IUPAC name of CID 174092184?
The IUPAC name of CID 174092184 (CID 174092184) is not available.
What is the SMILES notation for CID 174092184?
The canonical SMILES for CID 174092184 is [B][C@@H]1O[C@H](COC(=O)OCc2ccccc2)C(OP(=O)(O)OC)[C@@H]1CCCNC(=S)CCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092184?
The InChIKey is KPRRXLGMFPHHQZ-WYBWMDKYSA-N. The full InChI is InChI=1S/C36H52BN2O17PS/c1-21(40)39-30-33(53-24(4)43)32(52-23(3)42)28(19-49-22(2)41)55-35(30)48-17-10-9-15-29(58)38-16-11-14-26-31(56-57(45,46)47-5)27(54-34(26)37)20-51-36(44)50-18-25-12-7-6-8-13-25/h6-8,12-13,26-28,30-35H,9-11,14-20H2,1-5H3,(H,38,58)(H,39,40)(H,45,46)/t26-,27+,28+,30+,31?,32-,33+,34+,35+/m0/s1.
What are the key properties of CID 174092184?
CID 174092184 has a molecular weight of 858.66 g/mol, XLogP of 2.52, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092184 is sourced from PubChem (CID 174092184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).