[(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate

C35H65NO15S3 — CID 10328385

IUPAC[(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate
SMILESCCC[C@H]1CCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)CCCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C35H65NO15S3/c1-2-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-3-5-7-12-16-20-27-33(37)36-28-21-24-30(36)35(38)48-29/h29-32,34H,2-28H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/t29-,30-,31-,32-,34+/m0/s1
InChIKeyIUNSVPIJQMFLKL-DLRNAMLRSA-N
MW836.10 g/mol
LogP6.85
Rot. Bonds8

About [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate

[(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate (PubChem CID 10328385) has the molecular formula C35H65NO15S3 and a molecular weight of 836.10 g/mol. Its IUPAC name is [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate
PubChem CID10328385
Molecular FormulaC35H65NO15S3
Molecular Weight836.10 g/mol
Exact Mass835.35
IUPAC Name[(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate
SMILESCCC[C@H]1CCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)CCCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C35H65NO15S3/c1-2-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-3-5-7-12-16-20-27-33(37)36-28-21-24-30(36)35(38)48-29/h29-32,34H,2-28H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/t29-,30-,31-,32-,34+/m0/s1
InChIKeyIUNSVPIJQMFLKL-DLRNAMLRSA-N
XLogP6.85
TPSA237.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.10
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate?
The IUPAC name of [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate (CID 10328385) is [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate.
What is the SMILES notation for [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate?
The canonical SMILES for [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate is CCC[C@H]1CCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)CCCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1.
What is the InChIKey of [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate?
The InChIKey is IUNSVPIJQMFLKL-DLRNAMLRSA-N. The full InChI is InChI=1S/C35H65NO15S3/c1-2-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-3-5-7-12-16-20-27-33(37)36-28-21-24-30(36)35(38)48-29/h29-32,34H,2-28H2,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)/t29-,30-,31-,32-,34+/m0/s1.
What are the key properties of [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate?
[(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate has a molecular weight of 836.10 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(16S,17R,18S,28S,31S)-2,30-dioxo-28-propyl-16,17-disulfooxy-29-oxa-1-azabicyclo[29.3.0]tetratriacontan-18-yl] hydrogen sulfate is sourced from PubChem (CID 10328385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).