5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

C22H35N3O6S3 — CID 75628706

IUPAC5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCSCCC1NC(=O)CC2C=CCCSSCC(NC1=O)C(=O)NC(C(C)C)C(O)CC(=O)O2
InChIInChI=1S/C22H35N3O6S3/c1-13(2)20-17(26)11-19(28)31-14-6-4-5-8-33-34-12-16(22(30)25-20)24-21(29)15(7-9-32-3)23-18(27)10-14/h4,6,13-17,20,26H,5,7-12H2,1-3H3,(H,23,27)(H,24,29)(H,25,30)
InChIKeyZRJPMGCEOCZSQC-UHFFFAOYSA-N
MW533.74 g/mol
LogP1.26
Rot. Bonds4

About 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (PubChem CID 75628706) has the molecular formula C22H35N3O6S3 and a molecular weight of 533.74 g/mol. Its IUPAC name is 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.

Molecular Properties

Compound Name5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
PubChem CID75628706
Molecular FormulaC22H35N3O6S3
Molecular Weight533.74 g/mol
Exact Mass533.17
IUPAC Name5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCSCCC1NC(=O)CC2C=CCCSSCC(NC1=O)C(=O)NC(C(C)C)C(O)CC(=O)O2
InChIInChI=1S/C22H35N3O6S3/c1-13(2)20-17(26)11-19(28)31-14-6-4-5-8-33-34-12-16(22(30)25-20)24-21(29)15(7-9-32-3)23-18(27)10-14/h4,6,13-17,20,26H,5,7-12H2,1-3H3,(H,23,27)(H,24,29)(H,25,30)
InChIKeyZRJPMGCEOCZSQC-UHFFFAOYSA-N
XLogP1.26
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.74
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The IUPAC name of 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (CID 75628706) is 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.
What is the SMILES notation for 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The canonical SMILES for 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is CSCCC1NC(=O)CC2C=CCCSSCC(NC1=O)C(=O)NC(C(C)C)C(O)CC(=O)O2.
What is the InChIKey of 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The InChIKey is ZRJPMGCEOCZSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O6S3/c1-13(2)20-17(26)11-19(28)31-14-6-4-5-8-33-34-12-16(22(30)25-20)24-21(29)15(7-9-32-3)23-18(27)10-14/h4,6,13-17,20,26H,5,7-12H2,1-3H3,(H,23,27)(H,24,29)(H,25,30).
What are the key properties of 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone has a molecular weight of 533.74 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-20-(2-methylsulfanylethyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is sourced from PubChem (CID 75628706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).