S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate

C33H46N4O5S — CID 122542301

IUPACS-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CC=C2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C33H46N4O5S/c1-5-6-7-8-9-18-29(39)43-20-11-10-15-25-21-28(38)34-22-24-14-12-16-26(35-24)27-17-13-19-33(4,37-27)32(41)36-30(23(2)3)31(40)42-25/h10,12-17,23,25,30H,5-9,11,18-22H2,1-4H3,(H,34,38)(H,36,41)/b15-10+/t25-,30+,33+/m1/s1
InChIKeyLFFYQIVULOLHFX-VTDJWVLMSA-N
MW610.82 g/mol
LogP5.23
Rot. Bonds11

About S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate

S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate (PubChem CID 122542301) has the molecular formula C33H46N4O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate
PubChem CID122542301
Molecular FormulaC33H46N4O5S
Molecular Weight610.82 g/mol
Exact Mass610.32
IUPAC NameS-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CC=C2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C33H46N4O5S/c1-5-6-7-8-9-18-29(39)43-20-11-10-15-25-21-28(38)34-22-24-14-12-16-26(35-24)27-17-13-19-33(4,37-27)32(41)36-30(23(2)3)31(40)42-25/h10,12-17,23,25,30H,5-9,11,18-22H2,1-4H3,(H,34,38)(H,36,41)/b15-10+/t25-,30+,33+/m1/s1
InChIKeyLFFYQIVULOLHFX-VTDJWVLMSA-N
XLogP5.23
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate (CID 122542301) is S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate.
What is the SMILES notation for S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CC=C2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate?
The InChIKey is LFFYQIVULOLHFX-VTDJWVLMSA-N. The full InChI is InChI=1S/C33H46N4O5S/c1-5-6-7-8-9-18-29(39)43-20-11-10-15-25-21-28(38)34-22-24-14-12-16-26(35-24)27-17-13-19-33(4,37-27)32(41)36-30(23(2)3)31(40)42-25/h10,12-17,23,25,30H,5-9,11,18-22H2,1-4H3,(H,34,38)(H,36,41)/b15-10+/t25-,30+,33+/m1/s1.
What are the key properties of S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate has a molecular weight of 610.82 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(6S,9S,12S)-6-methyl-7,10,14-trioxo-9-propan-2-yl-11-oxa-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,17(21),18-pentaen-12-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 122542301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).