(4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione

C30H40N4O5S — CID 163850979

IUPAC(4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione
SMILESC=C/C1=C(/C=C)c2c(C3CCCCC3)c3ccc(cc3n2C)C(=O)NS(=O)(=O)N(C)CCCCN(C)C(=O)CO1
InChIInChI=1S/C30H40N4O5S/c1-6-23-26(7-2)39-20-27(35)32(3)17-11-12-18-33(4)40(37,38)31-30(36)22-15-16-24-25(19-22)34(5)29(23)28(24)21-13-9-8-10-14-21/h6-7,15-16,19,21H,1-2,8-14,17-18,20H2,3-5H3,(H,31,36)/b26-23+
InChIKeyOUICELOIUNXUEA-WNAAXNPUSA-N
MW568.74 g/mol
LogP4.48
Rot. Bonds3

About (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione

(4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione (PubChem CID 163850979) has the molecular formula C30H40N4O5S and a molecular weight of 568.74 g/mol. Its IUPAC name is (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione.

Molecular Properties

Compound Name(4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione
PubChem CID163850979
Molecular FormulaC30H40N4O5S
Molecular Weight568.74 g/mol
Exact Mass568.27
IUPAC Name(4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione
SMILESC=C/C1=C(/C=C)c2c(C3CCCCC3)c3ccc(cc3n2C)C(=O)NS(=O)(=O)N(C)CCCCN(C)C(=O)CO1
InChIInChI=1S/C30H40N4O5S/c1-6-23-26(7-2)39-20-27(35)32(3)17-11-12-18-33(4)40(37,38)31-30(36)22-15-16-24-25(19-22)34(5)29(23)28(24)21-13-9-8-10-14-21/h6-7,15-16,19,21H,1-2,8-14,17-18,20H2,3-5H3,(H,31,36)/b26-23+
InChIKeyOUICELOIUNXUEA-WNAAXNPUSA-N
XLogP4.48
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione with MolForge

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Related Compounds

31-cyclohexyl-5,14-dimethyl-6,6-dioxo-22-oxa-6λ6-thia-2,5,7,14,25-pentazahexacyclo[23.4.1.19,13.112,15.02,27.016,21]dotriaconta-9(32),10,12,15(31),16,18,20-heptaene-8,24-dione
CID 46179039
(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-10,15,18-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
(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
28-cyclohexyl-13-ethyl-10,16-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
CID 74434780
28-cyclohexyl-10,16-dimethyl-9,9-dioxo-13-propan-2-yl-19-oxa-9λ6-thia-1,8,10,13,16-pentazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20,22,24,26(28)-heptaen-7-one
CID 74434781
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
(17S)-28-cyclohexyl-17-hydroxy-10,13-dimethyl-9,9-dioxo-19-oxa-9λ6-thia-1,8,10,13-tetrazapentacyclo[15.9.1.12,6.13,26.020,25]nonacosa-2,4,6(29),20(25),21,26(28)-hexaen-7-one
CID 70876840
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione?
The IUPAC name of (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione (CID 163850979) is (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione.
What is the SMILES notation for (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione?
The canonical SMILES for (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione is C=C/C1=C(/C=C)c2c(C3CCCCC3)c3ccc(cc3n2C)C(=O)NS(=O)(=O)N(C)CCCCN(C)C(=O)CO1.
What is the InChIKey of (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione?
The InChIKey is OUICELOIUNXUEA-WNAAXNPUSA-N. The full InChI is InChI=1S/C30H40N4O5S/c1-6-23-26(7-2)39-20-27(35)32(3)17-11-12-18-33(4)40(37,38)31-30(36)22-15-16-24-25(19-22)34(5)29(23)28(24)21-13-9-8-10-14-21/h6-7,15-16,19,21H,1-2,8-14,17-18,20H2,3-5H3,(H,31,36)/b26-23+.
What are the key properties of (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione?
(4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione has a molecular weight of 568.74 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-23-cyclohexyl-4,5-bis(ethenyl)-2,9,14-trimethyl-15,15-dioxo-6-oxa-15λ6-thia-2,9,14,16-tetrazatricyclo[16.3.1.13,21]tricosa-1(21),3(23),4,18(22),19-pentaene-8,17-dione is sourced from PubChem (CID 163850979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).