S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate

C29H41FN4O5S3 — CID 155559536

IUPACS-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C(\F)[C@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C29H41FN4O5S3/c1-5-6-7-8-9-12-24(36)40-13-10-11-19(30)21-14-22(35)31-15-23-32-20(16-41-23)26-34-29(4,17-42-26)28(38)33-25(18(2)3)27(37)39-21/h11,16,18,21,25H,5-10,12-15,17H2,1-4H3,(H,31,35)(H,33,38)/b19-11-/t21-,25+,29+/m1/s1
InChIKeySFAXIIRLEIWVMY-GIUPMQLUSA-N
MW640.87 g/mol
LogP5.33
Rot. Bonds11

About S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate

S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate (PubChem CID 155559536) has the molecular formula C29H41FN4O5S3 and a molecular weight of 640.87 g/mol. Its IUPAC name is S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
PubChem CID155559536
Molecular FormulaC29H41FN4O5S3
Molecular Weight640.87 g/mol
Exact Mass640.22
IUPAC NameS-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C(\F)[C@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C29H41FN4O5S3/c1-5-6-7-8-9-12-24(36)40-13-10-11-19(30)21-14-22(35)31-15-23-32-20(16-41-23)26-34-29(4,17-42-26)28(38)33-25(18(2)3)27(37)39-21/h11,16,18,21,25H,5-10,12-15,17H2,1-4H3,(H,31,35)(H,33,38)/b19-11-/t21-,25+,29+/m1/s1
InChIKeySFAXIIRLEIWVMY-GIUPMQLUSA-N
XLogP5.33
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.87
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate with MolForge

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Related Compounds

S-[4-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)but-3-enyl] octanethioate
CID 78116590
S-[(E)-4-[(5S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 177447074
S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate
CID 118516307
S-[(E)-4-[(8S,11S)-5-methyl-6,9,13-trioxo-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)-trien-11-yl]but-3-enyl] octanethioate
CID 145152530
(5R,8S,11S)-11-[(E)-4-(1-hydroxyoctylsulfanyl)but-1-enyl]-5-methyl-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 146269368
S-[(E)-4-[(5R,8S,11R)-12,12-difluoro-5-methyl-6,9,13-trioxo-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)-trien-11-yl]but-3-enyl] octanethioate
CID 155511127
S-[(E)-4-[(5R,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10,17-dioxa-3-thia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 134260852
(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 58275943
S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate
CID 123925703
(5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 123674907
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,17,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(20),2(21),16,18-tetraen-11-yl]but-3-enyl] octanethioate
CID 145152499
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 89089435

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate (CID 155559536) is S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C(\F)[C@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate?
The InChIKey is SFAXIIRLEIWVMY-GIUPMQLUSA-N. The full InChI is InChI=1S/C29H41FN4O5S3/c1-5-6-7-8-9-12-24(36)40-13-10-11-19(30)21-14-22(35)31-15-23-32-20(16-41-23)26-34-29(4,17-42-26)28(38)33-25(18(2)3)27(37)39-21/h11,16,18,21,25H,5-10,12-15,17H2,1-4H3,(H,31,35)(H,33,38)/b19-11-/t21-,25+,29+/m1/s1.
What are the key properties of S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate?
S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate has a molecular weight of 640.87 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-4-fluoro-4-[(5R,8S,11R)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 155559536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).