[(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate

C35H65NO15S3 — CID 10440777

IUPAC[(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate
SMILESCCCC[C@H]1CCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)CCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C35H65NO15S3/c1-2-3-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-5-7-12-16-20-27-33(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
InChIKeyOPRKYGFZNYRGSL-DLRNAMLRSA-N
MW836.10 g/mol
LogP6.85
Rot. Bonds9

About [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate

[(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate (PubChem CID 10440777) has the molecular formula C35H65NO15S3 and a molecular weight of 836.10 g/mol. Its IUPAC name is [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate
PubChem CID10440777
Molecular FormulaC35H65NO15S3
Molecular Weight836.10 g/mol
Exact Mass835.35
IUPAC Name[(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate
SMILESCCCC[C@H]1CCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)CCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C35H65NO15S3/c1-2-3-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-5-7-12-16-20-27-33(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
InChIKeyOPRKYGFZNYRGSL-DLRNAMLRSA-N
XLogP6.85
TPSA237.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
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 [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate?
The IUPAC name of [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate (CID 10440777) is [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate.
What is the SMILES notation for [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate?
The canonical SMILES for [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate is CCCC[C@H]1CCCCCCCCC[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)CCCCCCCCCCCCC(=O)N2CCC[C@H]2C(=O)O1.
What is the InChIKey of [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate?
The InChIKey is OPRKYGFZNYRGSL-DLRNAMLRSA-N. The full InChI is InChI=1S/C35H65NO15S3/c1-2-3-22-29-23-17-13-9-8-11-15-19-26-32(50-53(42,43)44)34(51-54(45,46)47)31(49-52(39,40)41)25-18-14-10-6-4-5-7-12-16-20-27-33(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 [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate?
[(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate has a molecular weight of 836.10 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(15S,16R,17S,27S,30S)-27-butyl-2,29-dioxo-15,16-disulfooxy-28-oxa-1-azabicyclo[28.3.0]tritriacontan-17-yl] hydrogen sulfate is sourced from PubChem (CID 10440777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).