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

C32H38N4O5S — CID 163782341

IUPAC29-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
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C2OC2NS(=O)(=O)NCCCCN(C)C1=O
InChIInChI=1S/C32H38N4O5S/c1-35-15-7-6-14-33-42(38,39)34-31-30(41-31)21-10-12-26-27(18-21)36-19-23(32(35)37)16-22-17-24(40-2)11-13-25(22)29(36)28(26)20-8-4-3-5-9-20/h10-13,16-18,20,30-31,33-34H,3-9,14-15,19H2,1-2H3
InChIKeyMPPOYNPBFVZZLD-UHFFFAOYSA-N
MW590.75 g/mol
LogP4.84
Rot. Bonds2

About 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

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 (PubChem CID 163782341) has the molecular formula C32H38N4O5S and a molecular weight of 590.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name29-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
PubChem CID163782341
Molecular FormulaC32H38N4O5S
Molecular Weight590.75 g/mol
Exact Mass590.26
IUPAC Name29-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
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C2OC2NS(=O)(=O)NCCCCN(C)C1=O
InChIInChI=1S/C32H38N4O5S/c1-35-15-7-6-14-33-42(38,39)34-31-30(41-31)21-10-12-26-27(18-21)36-19-23(32(35)37)16-22-17-24(40-2)11-13-25(22)29(36)28(26)20-8-4-3-5-9-20/h10-13,16-18,20,30-31,33-34H,3-9,14-15,19H2,1-2H3
InChIKeyMPPOYNPBFVZZLD-UHFFFAOYSA-N
XLogP4.84
TPSA105.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.75
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
methyl 13-cyclohexyl-3-methoxy-6-(4-methylpiperazin-1-yl)sulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59013656
[13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate
CID 68613670
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde
CID 143770737
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C2OC2NS(=O)(=O)NCCCCN(C)C1=O.
What is the InChIKey of 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?
The InChIKey is MPPOYNPBFVZZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5S/c1-35-15-7-6-14-33-42(38,39)34-31-30(41-31)21-10-12-26-27(18-21)36-19-23(32(35)37)16-22-17-24(40-2)11-13-25(22)29(36)28(26)20-8-4-3-5-9-20/h10-13,16-18,20,30-31,33-34H,3-9,14-15,19H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 590.75 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163782341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).