(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate

C34H18O8S2 — CID 170276108

IUPAC(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1c2ccccc2c2ccc3c4ccc5c6ccccc6c(OS(=O)(=O)O)c6ccc(c7ccc1c2c73)c4c65
InChIInChI=1S/C34H18O8S2/c35-43(36,37)41-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(42-44(38,39)40)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H,(H,35,36,37)(H,38,39,40)
InChIKeyZOAMYSXNOODYKS-UHFFFAOYSA-N
MW618.64 g/mol
LogP8.15
Rot. Bonds4

About (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate

(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate (PubChem CID 170276108) has the molecular formula C34H18O8S2 and a molecular weight of 618.64 g/mol. Its IUPAC name is (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate.

Molecular Properties

Compound Name(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate
PubChem CID170276108
Molecular FormulaC34H18O8S2
Molecular Weight618.64 g/mol
Exact Mass618.04
IUPAC Name(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate
SMILESO=S(=O)(O)Oc1c2ccccc2c2ccc3c4ccc5c6ccccc6c(OS(=O)(=O)O)c6ccc(c7ccc1c2c73)c4c65
InChIInChI=1S/C34H18O8S2/c35-43(36,37)41-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(42-44(38,39)40)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H,(H,35,36,37)(H,38,39,40)
InChIKeyZOAMYSXNOODYKS-UHFFFAOYSA-N
XLogP8.15
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.64
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate?
The IUPAC name of (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate (CID 170276108) is (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate.
What is the SMILES notation for (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate?
The canonical SMILES for (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate is O=S(=O)(O)Oc1c2ccccc2c2ccc3c4ccc5c6ccccc6c(OS(=O)(=O)O)c6ccc(c7ccc1c2c73)c4c65.
What is the InChIKey of (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate?
The InChIKey is ZOAMYSXNOODYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18O8S2/c35-43(36,37)41-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(42-44(38,39)40)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H,(H,35,36,37)(H,38,39,40).
What are the key properties of (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate?
(21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate has a molecular weight of 618.64 g/mol, XLogP of 8.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (21-sulfooxy-12-nonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1,3(16),4,6,8,10,12,14,17(31),18,20,22,24,26,28(32),29,33-heptadecaenyl) hydrogen sulfate is sourced from PubChem (CID 170276108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).