28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

C32H38N4O5S — CID 44608776

IUPAC28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCNC1=O
InChIInChI=1S/C32H38N4O5S/c1-35-16-8-4-7-15-33-31(37)24-17-23-18-25(41-2)12-14-26(23)30-29(21-9-5-3-6-10-21)27-13-11-22(19-28(27)36(30)20-24)32(38)34-42(35,39)40/h11-14,17-19,21H,3-10,15-16,20H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyOIIKQCKUPSFILY-UHFFFAOYSA-N
MW590.75 g/mol
LogP4.97
Rot. Bonds2

About 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (PubChem CID 44608776) has the molecular formula C32H38N4O5S and a molecular weight of 590.75 g/mol. Its IUPAC name is 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

Molecular Properties

Compound Name28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
PubChem CID44608776
Molecular FormulaC32H38N4O5S
Molecular Weight590.75 g/mol
Exact Mass590.26
IUPAC Name28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCNC1=O
InChIInChI=1S/C32H38N4O5S/c1-35-16-8-4-7-15-33-31(37)24-17-23-18-25(41-2)12-14-26(23)30-29(21-9-5-3-6-10-21)27-13-11-22(19-28(27)36(30)20-24)32(38)34-42(35,39)40/h11-14,17-19,21H,3-10,15-16,20H2,1-2H3,(H,33,37)(H,34,38)
InChIKeyOIIKQCKUPSFILY-UHFFFAOYSA-N
XLogP4.97
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-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 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The IUPAC name of 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (CID 44608776) is 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.
What is the SMILES notation for 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The canonical SMILES for 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCCNC1=O.
What is the InChIKey of 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The InChIKey is OIIKQCKUPSFILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5S/c1-35-16-8-4-7-15-33-31(37)24-17-23-18-25(41-2)12-14-26(23)30-29(21-9-5-3-6-10-21)27-13-11-22(19-28(27)36(30)20-24)32(38)34-42(35,39)40/h11-14,17-19,21H,3-10,15-16,20H2,1-2H3,(H,33,37)(H,34,38).
What are the key properties of 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione has a molecular weight of 590.75 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-22-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is sourced from PubChem (CID 44608776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).