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

C33H40N4O5S — CID 44608287

IUPAC27-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
SMILESCOc1ccc2c(c1)C(C)=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O
InChIInChI=1S/C33H40N4O5S/c1-21-27-19-24(42-4)13-15-25(27)31-30(22-10-6-5-7-11-22)26-14-12-23-18-29(26)37(31)20-28(21)33(39)35(2)16-8-9-17-36(3)43(40,41)34-32(23)38/h12-15,18-19,22H,5-11,16-17,20H2,1-4H3,(H,34,38)
InChIKeyBYYIYLUYDUVZDT-UHFFFAOYSA-N
MW604.77 g/mol
LogP5.31
Rot. Bonds2

About 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

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 (PubChem CID 44608287) has the molecular formula C33H40N4O5S and a molecular weight of 604.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name27-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
PubChem CID44608287
Molecular FormulaC33H40N4O5S
Molecular Weight604.77 g/mol
Exact Mass604.27
IUPAC Name27-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
SMILESCOc1ccc2c(c1)C(C)=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O
InChIInChI=1S/C33H40N4O5S/c1-21-27-19-24(42-4)13-15-25(27)31-30(22-10-6-5-7-11-22)26-14-12-23-18-29(26)37(31)20-28(21)33(39)35(2)16-8-9-17-36(3)43(40,41)34-32(23)38/h12-15,18-19,22H,5-11,16-17,20H2,1-4H3,(H,34,38)
InChIKeyBYYIYLUYDUVZDT-UHFFFAOYSA-N
XLogP5.31
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
(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
(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
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
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C(C)=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCCCN(C)C1=O.
What is the InChIKey of 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?
The InChIKey is BYYIYLUYDUVZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5S/c1-21-27-19-24(42-4)13-15-25(27)31-30(22-10-6-5-7-11-22)26-14-12-23-18-29(26)37(31)20-28(21)33(39)35(2)16-8-9-17-36(3)43(40,41)34-32(23)38/h12-15,18-19,22H,5-11,16-17,20H2,1-4H3,(H,34,38).
What are the key properties of 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?
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 has a molecular weight of 604.77 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44608287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).