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

C31H44N4O5S2 — CID 145152499

IUPACS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C31H44N4O5S2/c1-5-6-7-8-9-13-26(37)41-16-11-10-12-24-18-25(36)33-19-23-17-22(14-15-32-23)28-35-31(4,20-42-28)30(39)34-27(21(2)3)29(38)40-24/h10,12,14-15,17,21,24,27H,5-9,11,13,16,18-20H2,1-4H3,(H,33,36)(H,34,39)/b12-10+/t24?,27-,31-/m0/s1
InChIKeyGENMLQRMGWMMBT-NNQRZTDLSA-N
MW616.85 g/mol
LogP4.97
Rot. Bonds11

About 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

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 (PubChem CID 145152499) has the molecular formula C31H44N4O5S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID145152499
Molecular FormulaC31H44N4O5S2
Molecular Weight616.85 g/mol
Exact Mass616.28
IUPAC NameS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C31H44N4O5S2/c1-5-6-7-8-9-13-26(37)41-16-11-10-12-24-18-25(36)33-19-23-17-22(14-15-32-23)28-35-31(4,20-42-28)30(39)34-27(21(2)3)29(38)40-24/h10,12,14-15,17,21,24,27H,5-9,11,13,16,18-20H2,1-4H3,(H,33,36)(H,34,39)/b12-10+/t24?,27-,31-/m0/s1
InChIKeyGENMLQRMGWMMBT-NNQRZTDLSA-N
XLogP4.97
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(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 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)-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
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
(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-[(5S,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-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 59179776
S-[(E)-4-[(5S,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,10,17-trioxa-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 44633322
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
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
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-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-[(E)-4-[(5R,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)-dien-11-yl]but-3-enyl] octanethioate
CID 126571727

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)SCC/C=C/C1CC(=O)NCc2cc(ccn2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is GENMLQRMGWMMBT-NNQRZTDLSA-N. The full InChI is InChI=1S/C31H44N4O5S2/c1-5-6-7-8-9-13-26(37)41-16-11-10-12-24-18-25(36)33-19-23-17-22(14-15-32-23)28-35-31(4,20-42-28)30(39)34-27(21(2)3)29(38)40-24/h10,12,14-15,17,21,24,27H,5-9,11,13,16,18-20H2,1-4H3,(H,33,36)(H,34,39)/b12-10+/t24?,27-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.85 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145152499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).