28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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

C31H37N5O5S — CID 44608616

IUPAC28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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)NCCN(C)CCNC1=O
InChIInChI=1S/C31H37N5O5S/c1-35-14-12-32-30(37)23-16-22-17-24(41-2)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(18-27(26)36(29)19-23)31(38)34-42(39,40)33-13-15-35/h8-11,16-18,20,33H,3-7,12-15,19H2,1-2H3,(H,32,37)(H,34,38)
InChIKeyNJRKYYPVXISESG-UHFFFAOYSA-N
MW591.73 g/mol
LogP3.39
Rot. Bonds2

About 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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 44608616) has the molecular formula C31H37N5O5S and a molecular weight of 591.73 g/mol. Its IUPAC name is 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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 CID44608616
Molecular FormulaC31H37N5O5S
Molecular Weight591.73 g/mol
Exact Mass591.25
IUPAC Name28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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)NCCN(C)CCNC1=O
InChIInChI=1S/C31H37N5O5S/c1-35-14-12-32-30(37)23-16-22-17-24(41-2)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(18-27(26)36(29)19-23)31(38)34-42(39,40)33-13-15-35/h8-11,16-18,20,33H,3-7,12-15,19H2,1-2H3,(H,32,37)(H,34,38)
InChIKeyNJRKYYPVXISESG-UHFFFAOYSA-N
XLogP3.39
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.73
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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

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Frequently Asked Questions

What is the IUPAC name of 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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 44608616) is 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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)NCCN(C)CCNC1=O.
What is the InChIKey of 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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 NJRKYYPVXISESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O5S/c1-35-14-12-32-30(37)23-16-22-17-24(41-2)9-11-25(22)29-28(20-6-4-3-5-7-20)26-10-8-21(18-27(26)36(29)19-23)31(38)34-42(39,40)33-13-15-35/h8-11,16-18,20,33H,3-7,12-15,19H2,1-2H3,(H,32,37)(H,34,38).
What are the key properties of 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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 591.73 g/mol, XLogP of 3.39, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 28-cyclohexyl-22-methoxy-13-methyl-9,9-dioxo-9λ6-thia-1,8,10,13,16-pentazapentacyclo[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 44608616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).