3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione

C24H8O2S4 — CID 121384551

IUPAC3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione
SMILESO=c1c2ccccc2c2c1sc1c3sc4c(sc5c(=O)c6ccccc6c54)c3sc12
InChIInChI=1S/C24H8O2S4/c25-15-11-7-3-1-5-9(11)13-17(15)27-21-19(13)29-24-22-20(30-23(21)24)14-10-6-2-4-8-12(10)16(26)18(14)28-22/h1-8H
InChIKeyQRNNXBGTROORBU-UHFFFAOYSA-N
MW456.59 g/mol
LogP7.60
Rot. Bonds

About 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione

3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione (PubChem CID 121384551) has the molecular formula C24H8O2S4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione.

Molecular Properties

Compound Name3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione
PubChem CID121384551
Molecular FormulaC24H8O2S4
Molecular Weight456.59 g/mol
Exact Mass455.94
IUPAC Name3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione
SMILESO=c1c2ccccc2c2c1sc1c3sc4c(sc5c(=O)c6ccccc6c54)c3sc12
InChIInChI=1S/C24H8O2S4/c25-15-11-7-3-1-5-9(11)13-17(15)27-21-19(13)29-24-22-20(30-23(21)24)14-10-6-2-4-8-12(10)16(26)18(14)28-22/h1-8H
InChIKeyQRNNXBGTROORBU-UHFFFAOYSA-N
XLogP7.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione 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 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione?
The IUPAC name of 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione (CID 121384551) is 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione.
What is the SMILES notation for 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione?
The canonical SMILES for 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione is O=c1c2ccccc2c2c1sc1c3sc4c(sc5c(=O)c6ccccc6c54)c3sc12.
What is the InChIKey of 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione?
The InChIKey is QRNNXBGTROORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8O2S4/c25-15-11-7-3-1-5-9(11)13-17(15)27-21-19(13)29-24-22-20(30-23(21)24)14-10-6-2-4-8-12(10)16(26)18(14)28-22/h1-8H.
What are the key properties of 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione?
3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione has a molecular weight of 456.59 g/mol, XLogP of 7.60, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,14,17,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,11.016,27.018,26.020,25]octacosa-1(15),2(13),4(12),6,8,10,16(27),18(26),20,22,24-undecaene-5,19-dione is sourced from PubChem (CID 121384551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).