CID 165047078

C28H40B2N2O15PS3 — CID 165047078

IUPAC—
SMILESCC1O[C@@H](C)C(OS(=O)(=O)O)[C@H](OCc2ccccc2)C1O[C@H]1OC(COS(=O)(=O)NCc2ccccc2)[C@@H](C)[C@H](P[B]B=O)C1NS(=O)(=O)O
InChIInChI=1S/C28H40B2N2O15PS3/c1-17-22(16-43-50(37,38)31-14-20-10-6-4-7-11-20)45-28(23(32-49(34,35)36)27(17)48-30-29-33)46-24-18(2)44-19(3)25(47-51(39,40)41)26(24)42-15-21-12-8-5-9-13-21/h4-13,17-19,22-28,31-32,48H,14-16H2,1-3H3,(H,34,35,36)(H,39,40,41)/t17-,18?,19+,22?,23?,24?,25?,26-,27+,28-/m1/s1
InChIKeyHOEQENGXZGEANO-BDNXXMEPSA-N
MW793.43 g/mol
LogP0.76
Rot. Bonds18

About CID 165047078

CID 165047078 (PubChem CID 165047078) has the molecular formula C28H40B2N2O15PS3 and a molecular weight of 793.43 g/mol.

Molecular Properties

Compound NameCID 165047078
PubChem CID165047078
Molecular FormulaC28H40B2N2O15PS3
Molecular Weight793.43 g/mol
Exact Mass793.15
IUPAC Name—
SMILESCC1O[C@@H](C)C(OS(=O)(=O)O)[C@H](OCc2ccccc2)C1O[C@H]1OC(COS(=O)(=O)NCc2ccccc2)[C@@H](C)[C@H](P[B]B=O)C1NS(=O)(=O)O
InChIInChI=1S/C28H40B2N2O15PS3/c1-17-22(16-43-50(37,38)31-14-20-10-6-4-7-11-20)45-28(23(32-49(34,35)36)27(17)48-30-29-33)46-24-18(2)44-19(3)25(47-51(39,40)41)26(24)42-15-21-12-8-5-9-13-21/h4-13,17-19,22-28,31-32,48H,14-16H2,1-3H3,(H,34,35,36)(H,39,40,41)/t17-,18?,19+,22?,23?,24?,25?,26-,27+,28-/m1/s1
InChIKeyHOEQENGXZGEANO-BDNXXMEPSA-N
XLogP0.76
TPSA239.39 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.43
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 165106172
CID 165106172
CID 165077028
CID 165077028
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10534027
[(2R,4R,5S)-5-[(2S,4S)-4,5-dihydroxy-3,6-dimethyloxan-2-yl]oxy-4-hydroxy-2-[(4R,6S)-4-hydroxy-2,6-dimethyl-5-sulfooxyoxan-3-yl]oxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 165065821
[(2R,3S,4R,5R,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxysulfonylamino)oxan-2-yl]methyl 2,2,2-trichloroethyl sulfate
CID 44606264
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11627018
[(3S,4R,6R)-5-azido-3-[(2S,4R,5R)-5-[(2S,4R,5S)-3-azido-5-[(2S,4R,5R)-5-[(2R,4R,5S)-3-azido-5-[(2S,4R,5R)-5,6-dimethyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-4-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxy-3-(trioxidanyl)oxan-2-yl]oxy-6-methoxy-4-methyloxan-2-yl]methyl hydrogen sulfate
CID 157286397
[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid
CID 44604645
(2R,3S,5R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 158301816
[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 4995340
(4R,5S)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-ol;(2S,4R,5S)-2,3,6-trimethyl-5-phenylmethoxy-4-[(2S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane;(4R,5S)-2,3,6-trimethyl-5-phenylmethoxy-4-[(2S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 161176282

Frequently Asked Questions

What is the IUPAC name of CID 165047078?
The IUPAC name of CID 165047078 (CID 165047078) is not available.
What is the SMILES notation for CID 165047078?
The canonical SMILES for CID 165047078 is CC1O[C@@H](C)C(OS(=O)(=O)O)[C@H](OCc2ccccc2)C1O[C@H]1OC(COS(=O)(=O)NCc2ccccc2)[C@@H](C)[C@H](P[B]B=O)C1NS(=O)(=O)O.
What is the InChIKey of CID 165047078?
The InChIKey is HOEQENGXZGEANO-BDNXXMEPSA-N. The full InChI is InChI=1S/C28H40B2N2O15PS3/c1-17-22(16-43-50(37,38)31-14-20-10-6-4-7-11-20)45-28(23(32-49(34,35)36)27(17)48-30-29-33)46-24-18(2)44-19(3)25(47-51(39,40)41)26(24)42-15-21-12-8-5-9-13-21/h4-13,17-19,22-28,31-32,48H,14-16H2,1-3H3,(H,34,35,36)(H,39,40,41)/t17-,18?,19+,22?,23?,24?,25?,26-,27+,28-/m1/s1.
What are the key properties of CID 165047078?
CID 165047078 has a molecular weight of 793.43 g/mol, XLogP of 0.76, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165047078 is sourced from PubChem (CID 165047078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).