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

C29H42N4O6S2 — CID 134260852

IUPACS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)NC(C(C)C)C(=O)O1
InChIInChI=1S/C29H42N4O6S2/c1-5-6-7-8-9-13-24(35)40-14-11-10-12-20-15-22(34)30-16-23-31-21(17-38-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)39-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25?,29+/m1/s1
InChIKeyOOTLBIRBZZTHQA-LWOIOVALSA-N
MW606.81 g/mol
LogP4.57
Rot. Bonds11

About 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

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 (PubChem CID 134260852) has the molecular formula C29H42N4O6S2 and a molecular weight of 606.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[(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
PubChem CID134260852
Molecular FormulaC29H42N4O6S2
Molecular Weight606.81 g/mol
Exact Mass606.25
IUPAC NameS-[(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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)NC(C(C)C)C(=O)O1
InChIInChI=1S/C29H42N4O6S2/c1-5-6-7-8-9-13-24(35)40-14-11-10-12-20-15-22(34)30-16-23-31-21(17-38-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)39-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25?,29+/m1/s1
InChIKeyOOTLBIRBZZTHQA-LWOIOVALSA-N
XLogP4.57
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C2=N[C@@](C)(CS2)C(=O)NC(C(C)C)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is OOTLBIRBZZTHQA-LWOIOVALSA-N. The full InChI is InChI=1S/C29H42N4O6S2/c1-5-6-7-8-9-13-24(35)40-14-11-10-12-20-15-22(34)30-16-23-31-21(17-38-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)39-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25?,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 606.81 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134260852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).