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

C33H40N4O5S — CID 58244822

IUPAC28-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
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCN(C)CCCC1=O
InChIInChI=1S/C33H40N4O5S/c1-35-15-7-10-30(38)25-18-24-19-26(42-3)12-14-27(24)32-31(22-8-5-4-6-9-22)28-13-11-23(20-29(28)37(32)21-25)33(39)34-43(40,41)36(2)17-16-35/h11-14,18-20,22H,4-10,15-17,21H2,1-3H3,(H,34,39)
InChIKeyGLHGMVHJAOJCBM-UHFFFAOYSA-N
MW604.77 g/mol
LogP4.96
Rot. Bonds2

About 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

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 (PubChem CID 58244822) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name28-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
PubChem CID58244822
Molecular FormulaC33H40N4O5S
Molecular Weight604.77 g/mol
Exact Mass604.27
IUPAC Name28-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
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCN(C)CCCC1=O
InChIInChI=1S/C33H40N4O5S/c1-35-15-7-10-30(38)25-18-24-19-26(42-3)12-14-27(24)32-31(22-8-5-4-6-9-22)28-13-11-23(20-29(28)37(32)21-25)33(39)34-43(40,41)36(2)17-16-35/h11-14,18-20,22H,4-10,15-17,21H2,1-3H3,(H,34,39)
InChIKeyGLHGMVHJAOJCBM-UHFFFAOYSA-N
XLogP4.96
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.77
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(1S,26R)-30-cyclohexyl-23-methoxy-3,6,9-trimethyl-10,10-dioxo-10λ6-thia-3,6,9,11,18-pentazahexacyclo[16.10.1.113,17.116,19.01,26.020,25]hentriaconta-13(31),14,16,19(30),20(25),21,23-heptaene-2,12-dione
CID 130394704
(3R)-30-cyclohexyl-7-methoxy-21-methyl-20,20-dioxo-20λ6-thia-1,12,19,21,24-pentazahexacyclo[22.2.2.13,12.111,14.113,17.05,10]hentriaconta-5(10),6,8,11(30),13,15,17(29)-heptaene-2,18-dione;(18S)-28-cyclohexyl-22-methoxy-10,13,16-trimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione;(18R)-28-cyclohexyl-22-methoxy-10,13,16-trimethyl-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),20(25),21,23,26(28)-heptaene-7,17-dione
CID 158791131
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-(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
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
(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
(1S,25R)-28-cyclohexyl-22-methoxy-8-methyl-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 58244841
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCN(C)CCCC1=O.
What is the InChIKey of 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?
The InChIKey is GLHGMVHJAOJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-35-15-7-10-30(38)25-18-24-19-26(42-3)12-14-27(24)32-31(22-8-5-4-6-9-22)28-13-11-23(20-29(28)37(32)21-25)33(39)34-43(40,41)36(2)17-16-35/h11-14,18-20,22H,4-10,15-17,21H2,1-3H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 604.77 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58244822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).