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

C21H33N3O6S2 — CID 139586641

IUPAC(9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCCC(C)C1NC(=O)[C@H]2CSSCC/C=C/C(CC(=O)N[C@H](C)C(=O)N2)OC(=O)CC1O
InChIInChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12?,13-,14?,15-,16?,19?/m1/s1
InChIKeyMJHZJODQLYCXHE-MIPJXIAYSA-N
MW487.64 g/mol
LogP0.91
Rot. Bonds2

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

(9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (PubChem CID 139586641) has the molecular formula C21H33N3O6S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone.

Molecular Properties

Compound Name(9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
PubChem CID139586641
Molecular FormulaC21H33N3O6S2
Molecular Weight487.64 g/mol
Exact Mass487.18
IUPAC Name(9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone
SMILESCCC(C)C1NC(=O)[C@H]2CSSCC/C=C/C(CC(=O)N[C@H](C)C(=O)N2)OC(=O)CC1O
InChIInChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12?,13-,14?,15-,16?,19?/m1/s1
InChIKeyMJHZJODQLYCXHE-MIPJXIAYSA-N
XLogP0.91
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 50.91
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 (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The IUPAC name of (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone (CID 139586641) is (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-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 (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The canonical SMILES for (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone is CCC(C)C1NC(=O)[C@H]2CSSCC/C=C/C(CC(=O)N[C@H](C)C(=O)N2)OC(=O)CC1O.
What is the InChIKey of (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
The InChIKey is MJHZJODQLYCXHE-MIPJXIAYSA-N. The full InChI is InChI=1S/C21H33N3O6S2/c1-4-12(2)19-16(25)10-18(27)30-14-7-5-6-8-31-32-11-15(21(29)24-19)23-20(28)13(3)22-17(26)9-14/h5,7,12-16,19,25H,4,6,8-11H2,1-3H3,(H,22,26)(H,23,28)(H,24,29)/b7-5+/t12?,13-,14?,15-,16?,19?/m1/s1.
What are the key properties of (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone?
(9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-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 487.64 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,15E,20R)-6-butan-2-yl-5-hydroxy-20-methyl-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 139586641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).