(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione

C25H29N3O5S — CID 167844134

IUPAC(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione
SMILESCC1OCC/C=C/CN(C)S(=O)(=O)c2cccc(c2)C(=O)N2Cc3ccccc3C(C2)NC1=O
InChIInChI=1S/C25H29N3O5S/c1-18-24(29)26-23-17-28(16-20-9-4-5-12-22(20)23)25(30)19-10-8-11-21(15-19)34(31,32)27(2)13-6-3-7-14-33-18/h3-6,8-12,15,18,23H,7,13-14,16-17H2,1-2H3,(H,26,29)/b6-3+
InChIKeyQZEQTAQUASNECN-ZZXKWVIFSA-N
MW483.59 g/mol
LogP2.49
Rot. Bonds

About (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione

(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione (PubChem CID 167844134) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione.

Molecular Properties

Compound Name(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione
PubChem CID167844134
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione
SMILESCC1OCC/C=C/CN(C)S(=O)(=O)c2cccc(c2)C(=O)N2Cc3ccccc3C(C2)NC1=O
InChIInChI=1S/C25H29N3O5S/c1-18-24(29)26-23-17-28(16-20-9-4-5-12-22(20)23)25(30)19-10-8-11-21(15-19)34(31,32)27(2)13-6-3-7-14-33-18/h3-6,8-12,15,18,23H,7,13-14,16-17H2,1-2H3,(H,26,29)/b6-3+
InChIKeyQZEQTAQUASNECN-ZZXKWVIFSA-N
XLogP2.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione?
The IUPAC name of (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione (CID 167844134) is (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione.
What is the SMILES notation for (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione?
The canonical SMILES for (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione is CC1OCC/C=C/CN(C)S(=O)(=O)c2cccc(c2)C(=O)N2Cc3ccccc3C(C2)NC1=O.
What is the InChIKey of (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione?
The InChIKey is QZEQTAQUASNECN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-18-24(29)26-23-17-28(16-20-9-4-5-12-22(20)23)25(30)19-10-8-11-21(15-19)34(31,32)27(2)13-6-3-7-14-33-18/h3-6,8-12,15,18,23H,7,13-14,16-17H2,1-2H3,(H,26,29)/b6-3+.
What are the key properties of (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione?
(11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione has a molecular weight of 483.59 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-9,16-dimethyl-8,8-dioxo-15-oxa-8λ6-thia-1,9,18-triazatetracyclo[17.7.1.13,7.020,25]octacosa-3(28),4,6,11,20,22,24-heptaene-2,17-dione is sourced from PubChem (CID 167844134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).