S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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

C30H44N4O4S3 — CID 59179816

IUPACS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C30H44N4O4S3/c1-5-6-7-8-9-13-26(37)39-14-11-10-12-21-15-23(35)27(20(2)3)33-29(38)30(4)19-41-28(34-30)22-18-40-25(32-22)17-31-24(36)16-21/h10,12,18,20-21,27H,5-9,11,13-17,19H2,1-4H3,(H,31,36)(H,33,38)/b12-10+/t21-,27-,30-/m0/s1
InChIKeyXQZZYUMCMGEGFG-KSTGWBNZSA-N
MW620.91 g/mol
LogP5.70
Rot. Bonds11

About S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 59179816) has the molecular formula C30H44N4O4S3 and a molecular weight of 620.91 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 CID59179816
Molecular FormulaC30H44N4O4S3
Molecular Weight620.91 g/mol
Exact Mass620.25
IUPAC NameS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)C1
InChIInChI=1S/C30H44N4O4S3/c1-5-6-7-8-9-13-26(37)39-14-11-10-12-21-15-23(35)27(20(2)3)33-29(38)30(4)19-41-28(34-30)22-18-40-25(32-22)17-31-24(36)16-21/h10,12,18,20-21,27H,5-9,11,13-17,19H2,1-4H3,(H,31,36)(H,33,38)/b12-10+/t21-,27-,30-/m0/s1
InChIKeyXQZZYUMCMGEGFG-KSTGWBNZSA-N
XLogP5.70
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 55.70
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,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(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),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 42612744
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-3,17-dithia-14,19,20-triazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155523130
S-[(Z)-4-fluoro-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),16(19)-trien-11-yl]but-3-enyl] octanethioate
CID 155557977
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,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 59179810
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-4-sulfanylbut-1-enyl]-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 59179818
S-[(E)-4-[(5R,8S)-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 59179836
(5R,11S)-5-methyl-14-[(E)-4-sulfanylbut-1-enyl]-3,20-dithia-7,17,22,23-tetrazatetracyclo[17.2.1.12,5.07,11]tricosa-1(21),2(23),19(22)-triene-6,12,16-trione
CID 59179853
S-[4-(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 74820955
(5R,14S)-5-methyl-8-propan-2-yl-15-[(E)-4-sulfanylbut-1-enyl]-3,21-dithia-7,18,23,24-tetrazatetracyclo[18.2.1.12,5.011,14]tetracosa-1(22),2(24),20(23)-triene-6,9,17-trione
CID 88226772
S-[(E)-4-[(5R,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 88592123
S-[(E)-4-[(5R)-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 88592132

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 59179816) is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)C1.
What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 XQZZYUMCMGEGFG-KSTGWBNZSA-N. The full InChI is InChI=1S/C30H44N4O4S3/c1-5-6-7-8-9-13-26(37)39-14-11-10-12-21-15-23(35)27(20(2)3)33-29(38)30(4)19-41-28(34-30)22-18-40-25(32-22)17-31-24(36)16-21/h10,12,18,20-21,27H,5-9,11,13-17,19H2,1-4H3,(H,31,36)(H,33,38)/b12-10+/t21-,27-,30-/m0/s1.
What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 620.91 g/mol, XLogP of 5.70, 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,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-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 59179816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).