S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate

C28H40N6O5S2 — CID 71540743

IUPACS-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C28H40N6O5S2/c1-4-5-6-7-8-12-26(37)40-13-10-9-11-20-14-23(35)29-15-25-30-22(18-41-25)21-16-34(33-32-21)17-24(36)31-27(19(2)3)28(38)39-20/h9,11,16,18-20,27H,4-8,10,12-15,17H2,1-3H3,(H,29,35)(H,31,36)/b11-9+/t20-,27+/m1/s1
InChIKeyHEXVAEOXQIHDTH-MZWYABKVSA-N
MW604.80 g/mol
LogP4.04
Rot. Bonds11

About S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate

S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate (PubChem CID 71540743) has the molecular formula C28H40N6O5S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate
PubChem CID71540743
Molecular FormulaC28H40N6O5S2
Molecular Weight604.80 g/mol
Exact Mass604.25
IUPAC NameS-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C28H40N6O5S2/c1-4-5-6-7-8-12-26(37)40-13-10-9-11-20-14-23(35)29-15-25-30-22(18-41-25)21-16-34(33-32-21)17-24(36)31-27(19(2)3)28(38)39-20/h9,11,16,18-20,27H,4-8,10,12-15,17H2,1-3H3,(H,29,35)(H,31,36)/b11-9+/t20-,27+/m1/s1
InChIKeyHEXVAEOXQIHDTH-MZWYABKVSA-N
XLogP4.04
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate (CID 71540743) is S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2cn(nn2)CC(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate?
The InChIKey is HEXVAEOXQIHDTH-MZWYABKVSA-N. The full InChI is InChI=1S/C28H40N6O5S2/c1-4-5-6-7-8-12-26(37)40-13-10-9-11-20-14-23(35)29-15-25-30-22(18-41-25)21-16-34(33-32-21)17-24(36)31-27(19(2)3)28(38)39-20/h9,11,16,18-20,27H,4-8,10,12-15,17H2,1-3H3,(H,29,35)(H,31,36)/b11-9+/t20-,27+/m1/s1.
What are the key properties of S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate has a molecular weight of 604.80 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(9S,12S)-7,10,14-trioxo-9-propan-2-yl-11-oxa-18-thia-3,4,5,8,15,20-hexazatricyclo[15.2.1.12,5]henicosa-1(19),2(21),3,17(20)-tetraen-12-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 71540743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).