(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone

C23H37N3O6S2 — CID 87471884

IUPAC(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCC(C)C[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@H](O)CC(=O)O2
InChIInChI=1S/C23H37N3O6S2/c1-13(2)9-16-22(30)25-17-12-34-33-8-6-5-7-15(10-19(28)24-16)32-20(29)11-18(27)21(14(3)4)26-23(17)31/h5,7,13-18,21,27H,6,8-12H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)/b7-5-/t15-,16-,17-,18-,21-/m1/s1
InChIKeyYFMTWNZAGXUYTI-ZYKCFTGWSA-N
MW515.70 g/mol
LogP1.55
Rot. Bonds3

About (1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 87471884) has the molecular formula C23H37N3O6S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 CID87471884
Molecular FormulaC23H37N3O6S2
Molecular Weight515.70 g/mol
Exact Mass515.21
IUPAC Name(1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCC(C)C[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@H](O)CC(=O)O2
InChIInChI=1S/C23H37N3O6S2/c1-13(2)9-16-22(30)25-17-12-34-33-8-6-5-7-15(10-19(28)24-16)32-20(29)11-18(27)21(14(3)4)26-23(17)31/h5,7,13-18,21,27H,6,8-12H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)/b7-5-/t15-,16-,17-,18-,21-/m1/s1
InChIKeyYFMTWNZAGXUYTI-ZYKCFTGWSA-N
XLogP1.55
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 87471884) is (1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 CC(C)C[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)N[C@H](C(C)C)[C@H](O)CC(=O)O2.
What is the InChIKey of (1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 YFMTWNZAGXUYTI-ZYKCFTGWSA-N. The full InChI is InChI=1S/C23H37N3O6S2/c1-13(2)9-16-22(30)25-17-12-34-33-8-6-5-7-15(10-19(28)24-16)32-20(29)11-18(27)21(14(3)4)26-23(17)31/h5,7,13-18,21,27H,6,8-12H2,1-4H3,(H,24,28)(H,25,30)(H,26,31)/b7-5-/t15-,16-,17-,18-,21-/m1/s1.
What are the key properties of (1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 515.70 g/mol, XLogP of 1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,9S,15Z,20R)-5-hydroxy-20-(2-methylpropyl)-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 87471884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).