S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate

C32H42N4O5S — CID 71533701

IUPACS-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C32H42N4O5S/c1-4-5-6-7-8-18-29(38)42-19-10-9-14-24-20-28(37)33-21-23-13-11-15-25(34-23)26-16-12-17-27(35-26)31(39)36-30(22(2)3)32(40)41-24/h9,11-17,22,24,30H,4-8,10,18-21H2,1-3H3,(H,33,37)(H,36,39)/b14-9+/t24-,30+/m1/s1
InChIKeyKLHJYHRTDPBXQV-KBKLQMCYSA-N
MW594.78 g/mol
LogP5.40
Rot. Bonds11

About S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate

S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate (PubChem CID 71533701) has the molecular formula C32H42N4O5S and a molecular weight of 594.78 g/mol. Its IUPAC name is S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate
PubChem CID71533701
Molecular FormulaC32H42N4O5S
Molecular Weight594.78 g/mol
Exact Mass594.29
IUPAC NameS-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C32H42N4O5S/c1-4-5-6-7-8-18-29(38)42-19-10-9-14-24-20-28(37)33-21-23-13-11-15-25(34-23)26-16-12-17-27(35-26)31(39)36-30(22(2)3)32(40)41-24/h9,11-17,22,24,30H,4-8,10,18-21H2,1-3H3,(H,33,37)(H,36,39)/b14-9+/t24-,30+/m1/s1
InChIKeyKLHJYHRTDPBXQV-KBKLQMCYSA-N
XLogP5.40
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 55.40
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-[(9S,12S)-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),3,5,17(21),18-hexaen-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-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaen-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-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate (CID 71533701) is S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-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-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaen-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-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)-c2cccc(n2)C(=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-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate?
The InChIKey is KLHJYHRTDPBXQV-KBKLQMCYSA-N. The full InChI is InChI=1S/C32H42N4O5S/c1-4-5-6-7-8-18-29(38)42-19-10-9-14-24-20-28(37)33-21-23-13-11-15-25(34-23)26-16-12-17-27(35-26)31(39)36-30(22(2)3)32(40)41-24/h9,11-17,22,24,30H,4-8,10,18-21H2,1-3H3,(H,33,37)(H,36,39)/b14-9+/t24-,30+/m1/s1.
What are the key properties of S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(9S,12S)-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),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate has a molecular weight of 594.78 g/mol, XLogP of 5.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-8,15,21,22-tetrazatricyclo[15.3.1.12,6]docosa-1(20),2(22),3,5,17(21),18-hexaen-12-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 71533701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).