(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 90665809

IUPAC(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-propan-2-yl-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](C(C)C)[C@@H](O)CC(=O)O2
InChIInChI=1S/C23H37N3O6S2/c1-4-5-9-16-22(30)25-17-13-34-33-10-7-6-8-15(11-19(28)24-16)32-20(29)12-18(27)21(14(2)3)26-23(17)31/h6,8,14-18,21,27H,4-5,7,9-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b8-6+/t15-,16-,17?,18+,21-/m1/s1
InChIKeyDLMNFMQRIXCIAK-FJZDKXBOSA-N
MW515.70 g/mol
LogP1.69
Rot. Bonds4

About (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 90665809) has the molecular formula C23H37N3O6S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 CID90665809
Molecular FormulaC23H37N3O6S2
Molecular Weight515.70 g/mol
Exact Mass515.21
IUPAC Name(1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-6-propan-2-yl-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](C(C)C)[C@@H](O)CC(=O)O2
InChIInChI=1S/C23H37N3O6S2/c1-4-5-9-16-22(30)25-17-13-34-33-10-7-6-8-15(11-19(28)24-16)32-20(29)12-18(27)21(14(2)3)26-23(17)31/h6,8,14-18,21,27H,4-5,7,9-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b8-6+/t15-,16-,17?,18+,21-/m1/s1
InChIKeyDLMNFMQRIXCIAK-FJZDKXBOSA-N
XLogP1.69
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 51.69
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-propan-2-yl-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-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 90665809) is (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 CCCC[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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 DLMNFMQRIXCIAK-FJZDKXBOSA-N. The full InChI is InChI=1S/C23H37N3O6S2/c1-4-5-9-16-22(30)25-17-13-34-33-10-7-6-8-15(11-19(28)24-16)32-20(29)12-18(27)21(14(2)3)26-23(17)31/h6,8,14-18,21,27H,4-5,7,9-13H2,1-3H3,(H,24,28)(H,25,30)(H,26,31)/b8-6+/t15-,16-,17?,18+,21-/m1/s1.
What are the key properties of (1S,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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,5S,6R,9S,15E,20R)-20-butyl-5-hydroxy-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 1.69, 4 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-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 90665809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).