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

C33H42N4O5S — CID 90815781

IUPAC28-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
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(O)NS(=O)(=O)N(C)CCCCCN(C)C1=O
InChIInChI=1S/C33H42N4O5S/c1-35-16-8-5-9-17-36(2)43(40,41)34-32(38)23-12-14-28-29(20-23)37-21-25(33(35)39)18-24-19-26(42-3)13-15-27(24)31(37)30(28)22-10-6-4-7-11-22/h12-15,18-20,22,32,34,38H,4-11,16-17,21H2,1-3H3
InChIKeyHFVGMYCPLBLDLQ-UHFFFAOYSA-N
MW606.79 g/mol
LogP5.16
Rot. Bonds2

About 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

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 (PubChem CID 90815781) has the molecular formula C33H42N4O5S and a molecular weight of 606.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-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
PubChem CID90815781
Molecular FormulaC33H42N4O5S
Molecular Weight606.79 g/mol
Exact Mass606.29
IUPAC Name28-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
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(O)NS(=O)(=O)N(C)CCCCCN(C)C1=O
InChIInChI=1S/C33H42N4O5S/c1-35-16-8-5-9-17-36(2)43(40,41)34-32(38)23-12-14-28-29(20-23)37-21-25(33(35)39)18-24-19-26(42-3)13-15-27(24)31(37)30(28)22-10-6-4-7-11-22/h12-15,18-20,22,32,34,38H,4-11,16-17,21H2,1-3H3
InChIKeyHFVGMYCPLBLDLQ-UHFFFAOYSA-N
XLogP5.16
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-10,15,18-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
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
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
(1S,25R)-28-cyclohexyl-22-methoxy-3,8-dimethyl-9,9-dioxo-9λ6-thia-3,8,10,17-tetrazahexacyclo[15.9.1.112,16.115,18.01,25.019,24]nonacosa-12(29),13,15,18(28),19(24),20,22-heptaene-2,11-dione
CID 58244882
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(O)NS(=O)(=O)N(C)CCCCCN(C)C1=O.
What is the InChIKey of 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?
The InChIKey is HFVGMYCPLBLDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5S/c1-35-16-8-5-9-17-36(2)43(40,41)34-32(38)23-12-14-28-29(20-23)37-21-25(33(35)39)18-24-19-26(42-3)13-15-27(24)31(37)30(28)22-10-6-4-7-11-22/h12-15,18-20,22,32,34,38H,4-11,16-17,21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 606.79 g/mol, XLogP of 5.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90815781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).