trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

C24H33N2Na3O17S3 — CID 90664017

IUPACtrisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
SMILESCO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H36N2O17S3.3Na/c1-38-24-23(43-46(35,36)37)22(42-45(32,33)34)21(41-44(29,30)31)18(40-24)14-39-15-20(28)26(12-16-8-4-2-5-9-16)13-19(27)25-17-10-6-3-7-11-17;;;/h2,4-5,8-9,17-18,21-24H,3,6-7,10-15H2,1H3,(H,25,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/t18-,21+,22-,23+,24-;;;/m0.../s1
InChIKeySKDPYSQRDVPMEZ-ANYPKSLTSA-K
MW786.70 g/mol
LogP-10.60
Rot. Bonds16

About trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate (PubChem CID 90664017) has the molecular formula C24H33N2Na3O17S3 and a molecular weight of 786.70 g/mol. Its IUPAC name is trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.

Molecular Properties

Compound Nametrisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
PubChem CID90664017
Molecular FormulaC24H33N2Na3O17S3
Molecular Weight786.70 g/mol
Exact Mass786.06
IUPAC Nametrisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
SMILESCO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C24H36N2O17S3.3Na/c1-38-24-23(43-46(35,36)37)22(42-45(32,33)34)21(41-44(29,30)31)18(40-24)14-39-15-20(28)26(12-16-8-4-2-5-9-16)13-19(27)25-17-10-6-3-7-11-17;;;/h2,4-5,8-9,17-18,21-24H,3,6-7,10-15H2,1H3,(H,25,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/t18-,21+,22-,23+,24-;;;/m0.../s1
InChIKeySKDPYSQRDVPMEZ-ANYPKSLTSA-K
XLogP-10.60
TPSA276.39 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.70
LogP ≤ 5-10.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
The IUPAC name of trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate (CID 90664017) is trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.
What is the SMILES notation for trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
The canonical SMILES for trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate is CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
The InChIKey is SKDPYSQRDVPMEZ-ANYPKSLTSA-K. The full InChI is InChI=1S/C24H36N2O17S3.3Na/c1-38-24-23(43-46(35,36)37)22(42-45(32,33)34)21(41-44(29,30)31)18(40-24)14-39-15-20(28)26(12-16-8-4-2-5-9-16)13-19(27)25-17-10-6-3-7-11-17;;;/h2,4-5,8-9,17-18,21-24H,3,6-7,10-15H2,1H3,(H,25,27)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/q;3*+1/p-3/t18-,21+,22-,23+,24-;;;/m0.../s1.
What are the key properties of trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate has a molecular weight of 786.70 g/mol, XLogP of -10.60, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate is sourced from PubChem (CID 90664017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).