S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate

C26H20O3S3 — CID 132595182

IUPACS-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate
SMILESCC(=O)Sc1cccc2c1C1c3c(SC(C)=O)cccc3C2c2cccc(SC(C)=O)c21
InChIInChI=1S/C26H20O3S3/c1-13(27)30-19-10-4-7-16-22-17-8-5-11-20(31-14(2)28)24(17)26(23(16)19)25-18(22)9-6-12-21(25)32-15(3)29/h4-12,22,26H,1-3H3
InChIKeyXMJXGHOYQGXELK-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.59
Rot. Bonds3

About S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate

S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate (PubChem CID 132595182) has the molecular formula C26H20O3S3 and a molecular weight of 476.64 g/mol. Its IUPAC name is S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate.

Molecular Properties

Compound NameS-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate
PubChem CID132595182
Molecular FormulaC26H20O3S3
Molecular Weight476.64 g/mol
Exact Mass476.06
IUPAC NameS-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate
SMILESCC(=O)Sc1cccc2c1C1c3c(SC(C)=O)cccc3C2c2cccc(SC(C)=O)c21
InChIInChI=1S/C26H20O3S3/c1-13(27)30-19-10-4-7-16-22-17-8-5-11-20(31-14(2)28)24(17)26(23(16)19)25-18(22)9-6-12-21(25)32-15(3)29/h4-12,22,26H,1-3H3
InChIKeyXMJXGHOYQGXELK-UHFFFAOYSA-N
XLogP6.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate?
The IUPAC name of S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate (CID 132595182) is S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate.
What is the SMILES notation for S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate?
The canonical SMILES for S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate is CC(=O)Sc1cccc2c1C1c3c(SC(C)=O)cccc3C2c2cccc(SC(C)=O)c21.
What is the InChIKey of S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate?
The InChIKey is XMJXGHOYQGXELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O3S3/c1-13(27)30-19-10-4-7-16-22-17-8-5-11-20(31-14(2)28)24(17)26(23(16)19)25-18(22)9-6-12-21(25)32-15(3)29/h4-12,22,26H,1-3H3.
What are the key properties of S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate?
S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate has a molecular weight of 476.64 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[13,16-bis(acetylsulfanyl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl] ethanethioate is sourced from PubChem (CID 132595182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).