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

C24H39N3O6S2 — CID 90665811

IUPAC(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIInChI=1S/C24H39N3O6S2/c1-4-5-9-17-23(31)27-19-14-35-34-10-7-6-8-16(12-21(29)25-17)33-22(30)13-20(28)18(11-15(2)3)26-24(19)32/h6,8,15-20,28H,4-5,7,9-14H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)/b8-6+/t16-,17-,18-,19?,20+/m1/s1
InChIKeyBPYUUPVZXFNESA-YHKJPMSDSA-N
MW529.73 g/mol
LogP2.08
Rot. Bonds5

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

(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (PubChem CID 90665811) has the molecular formula C24H39N3O6S2 and a molecular weight of 529.73 g/mol. Its IUPAC name is (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
PubChem CID90665811
Molecular FormulaC24H39N3O6S2
Molecular Weight529.73 g/mol
Exact Mass529.23
IUPAC Name(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2
InChIInChI=1S/C24H39N3O6S2/c1-4-5-9-17-23(31)27-19-14-35-34-10-7-6-8-16(12-21(29)25-17)33-22(30)13-20(28)18(11-15(2)3)26-24(19)32/h6,8,15-20,28H,4-5,7,9-14H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)/b8-6+/t16-,17-,18-,19?,20+/m1/s1
InChIKeyBPYUUPVZXFNESA-YHKJPMSDSA-N
XLogP2.08
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 52.08
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (CID 90665811) is (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSCC(NC1=O)C(=O)N[C@H](CC(C)C)[C@@H](O)CC(=O)O2.
What is the InChIKey of (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The InChIKey is BPYUUPVZXFNESA-YHKJPMSDSA-N. The full InChI is InChI=1S/C24H39N3O6S2/c1-4-5-9-17-23(31)27-19-14-35-34-10-7-6-8-16(12-21(29)25-17)33-22(30)13-20(28)18(11-15(2)3)26-24(19)32/h6,8,15-20,28H,4-5,7,9-14H2,1-3H3,(H,25,29)(H,26,32)(H,27,31)/b8-6+/t16-,17-,18-,19?,20+/m1/s1.
What are the key properties of (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-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 529.73 g/mol, XLogP of 2.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-(2-methylpropyl)-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 90665811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).