29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione

C32H38N4O6S — CID 172913438

IUPAC29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2cccc(c23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIInChI=1S/C32H38N4O6S/c1-34-14-16-42-17-15-35(2)43(39,40)33-31(37)27-11-7-10-26-28(21-8-5-4-6-9-21)30-25-13-12-24(41-3)19-22(25)18-23(32(34)38)20-36(30)29(26)27/h7,10-13,18-19,21H,4-6,8-9,14-17,20H2,1-3H3,(H,33,37)
InChIKeyICIFVWNZDSCILT-UHFFFAOYSA-N
MW606.75 g/mol
LogP4.16
Rot. Bonds2

About 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione

29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione (PubChem CID 172913438) has the molecular formula C32H38N4O6S and a molecular weight of 606.75 g/mol. Its IUPAC name is 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione.

Molecular Properties

Compound Name29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione
PubChem CID172913438
Molecular FormulaC32H38N4O6S
Molecular Weight606.75 g/mol
Exact Mass606.25
IUPAC Name29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2cccc(c23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChIInChI=1S/C32H38N4O6S/c1-34-14-16-42-17-15-35(2)43(39,40)33-31(37)27-11-7-10-26-28(21-8-5-4-6-9-21)30-25-13-12-24(41-3)19-22(25)18-23(32(34)38)20-36(30)29(26)27/h7,10-13,18-19,21H,4-6,8-9,14-17,20H2,1-3H3,(H,33,37)
InChIKeyICIFVWNZDSCILT-UHFFFAOYSA-N
XLogP4.16
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione with MolForge

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Related Compounds

27,27-dideuterio-28-(4,4-dideuteriocyclohexyl)-10,16-dimethyl-9,9-dioxo-22-(trideuteriomethoxy)-13-oxa-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 86269262
28-(4,4-dideuteriocyclohexyl)-9,9-dioxo-22-(trideuteriomethoxy)-10,16-bis(trideuteriomethyl)-13-oxa-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 86268858
28-cyclohexyl-7-hydroxy-22-methoxy-10,16-dimethyl-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)-octaen-17-one
CID 90815781
27,27-dideuterio-28-(3,3,4,4,5,5-hexadeuteriocyclohexyl)-22-methoxy-9,9-dioxo-10,16-bis(trideuteriomethyl)-13-oxa-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 86269054
28-cyclohexyl-22-methoxy-10,13-dimethyl-9,9-dioxo-9λ6-thia-1,8,10,13-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 58244822
29-cyclohexyl-23-methoxy-17-methyl-11,11-dioxo-8-oxa-11λ6-thia-1,10,12,17-tetrazahexacyclo[17.8.1.12,6.13,27.07,9.021,26]triaconta-2,4,6(30),19,21(26),22,24,27(29)-octaen-18-one
CID 163782341
27-cyclohexyl-21-methoxy-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaen-7-one
CID 143923223
27-cyclohexyl-21-methoxy-10,15,18-trimethyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
CID 44608287
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
28-cyclohexyl-22-fluoro-10,16-dimethyl-9,9-dioxo-13-oxa-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,21,23,26(28)-heptaene-7,17-dione
CID 130394872
methyl 13-cyclohexyl-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24740194
13-cyclohexyl-3-methoxy-6-[3-morpholin-4-yl-6-(trifluoromethyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189953

Frequently Asked Questions

What is the IUPAC name of 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione?
The IUPAC name of 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione (CID 172913438) is 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione.
What is the SMILES notation for 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione?
The canonical SMILES for 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2cccc(c23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O.
What is the InChIKey of 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione?
The InChIKey is ICIFVWNZDSCILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6S/c1-34-14-16-42-17-15-35(2)43(39,40)33-31(37)27-11-7-10-26-28(21-8-5-4-6-9-21)30-25-13-12-24(41-3)19-22(25)18-23(32(34)38)20-36(30)29(26)27/h7,10-13,18-19,21H,4-6,8-9,14-17,20H2,1-3H3,(H,33,37).
What are the key properties of 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione?
29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione has a molecular weight of 606.75 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 29-cyclohexyl-23-methoxy-11,17-dimethyl-10,10-dioxo-14-oxa-10λ6-thia-1,9,11,17-tetrazapentacyclo[17.8.1.13,27.02,7.021,26]nonacosa-2,4,6,19,21(26),22,24,27(29)-octaene-8,18-dione is sourced from PubChem (CID 172913438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).