(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

C21H28FN5O3S3 — CID 155518327

IUPAC(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)NC1=O
InChIInChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1
InChIKeyXRHLECJNJSLFEN-OUPKMXIISA-N
MW513.69 g/mol
LogP2.21
Rot. Bonds4

About (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (PubChem CID 155518327) has the molecular formula C21H28FN5O3S3 and a molecular weight of 513.69 g/mol. Its IUPAC name is (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.

Molecular Properties

Compound Name(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
PubChem CID155518327
Molecular FormulaC21H28FN5O3S3
Molecular Weight513.69 g/mol
Exact Mass513.13
IUPAC Name(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
SMILESCC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)NC1=O
InChIInChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1
InChIKeyXRHLECJNJSLFEN-OUPKMXIISA-N
XLogP2.21
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The IUPAC name of (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione (CID 155518327) is (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione.
What is the SMILES notation for (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The canonical SMILES for (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C(F)=C/CCS)NC1=O.
What is the InChIKey of (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
The InChIKey is XRHLECJNJSLFEN-OUPKMXIISA-N. The full InChI is InChI=1S/C21H28FN5O3S3/c1-11(2)17-18(29)25-13(12(22)5-4-6-31)7-15(28)23-8-16-24-14(9-32-16)19-27-21(3,10-33-19)20(30)26-17/h5,9,11,13,17,31H,4,6-8,10H2,1-3H3,(H,23,28)(H,25,29)(H,26,30)/b12-5-/t13-,17-,21-/m0/s1.
What are the key properties of (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione?
(5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione has a molecular weight of 513.69 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S)-11-[(Z)-1-fluoro-4-sulfanylbut-1-enyl]-5-methyl-8-propan-2-yl-3,17-dithia-7,10,14,19,20-pentazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione is sourced from PubChem (CID 155518327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).