(1S,5R,6R,15E,20S)-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 51349109

IUPAC(1S,5R,6R,15E,20S)-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
SMILESCSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](C(C)C)[C@H](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)/b6-4+/t14-,15+,16?,17-,20-/m1/s1
InChIKeyZRJPMGCEOCZSQC-OHMXTRCISA-N
MW533.74 g/mol
LogP1.26
Rot. Bonds4

About (1S,5R,6R,15E,20S)-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

(1S,5R,6R,15E,20S)-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 51349109) has the molecular formula C22H35N3O6S3 and a molecular weight of 533.74 g/mol. Its IUPAC name is (1S,5R,6R,15E,20S)-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 Name(1S,5R,6R,15E,20S)-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 CID51349109
Molecular FormulaC22H35N3O6S3
Molecular Weight533.74 g/mol
Exact Mass533.17
IUPAC Name(1S,5R,6R,15E,20S)-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
SMILESCSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](C(C)C)[C@H](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)/b6-4+/t14-,15+,16?,17-,20-/m1/s1
InChIKeyZRJPMGCEOCZSQC-OHMXTRCISA-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 (1S,5R,6R,15E,20S)-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 (1S,5R,6R,15E,20S)-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 51349109) is (1S,5R,6R,15E,20S)-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 (1S,5R,6R,15E,20S)-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 (1S,5R,6R,15E,20S)-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 CSCC[C@@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](C(C)C)[C@H](O)CC(=O)O2.
What is the InChIKey of (1S,5R,6R,15E,20S)-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-OHMXTRCISA-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)/b6-4+/t14-,15+,16?,17-,20-/m1/s1.
What are the key properties of (1S,5R,6R,15E,20S)-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?
(1S,5R,6R,15E,20S)-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 (1S,5R,6R,15E,20S)-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 51349109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).