(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione

C30H30N6O4S — CID 164612460

IUPAC(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione
SMILESO=C1Cc2cccc(c2)OC/C=C/COc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C30H30N6O4S/c37-27-19-21-7-5-10-24(17-21)39-15-3-4-16-40-25-11-6-8-22(18-25)20-28(38)32-30-36-35-29(41-30)12-2-1-9-23-13-14-26(31-27)34-33-23/h3-8,10-11,13-14,17-18H,1-2,9,12,15-16,19-20H2,(H,31,34,37)(H,32,36,38)/b4-3+
InChIKeyCSVGQKAATSWCOC-ONEGZZNKSA-N
MW570.68 g/mol
LogP4.58
Rot. Bonds

About (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione

(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione (PubChem CID 164612460) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione.

Molecular Properties

Compound Name(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione
PubChem CID164612460
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC Name(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione
SMILESO=C1Cc2cccc(c2)OC/C=C/COc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C30H30N6O4S/c37-27-19-21-7-5-10-24(17-21)39-15-3-4-16-40-25-11-6-8-22(18-25)20-28(38)32-30-36-35-29(41-30)12-2-1-9-23-13-14-26(31-27)34-33-23/h3-8,10-11,13-14,17-18H,1-2,9,12,15-16,19-20H2,(H,31,34,37)(H,32,36,38)/b4-3+
InChIKeyCSVGQKAATSWCOC-ONEGZZNKSA-N
XLogP4.58
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione?
The IUPAC name of (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione (CID 164612460) is (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione.
What is the SMILES notation for (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione?
The canonical SMILES for (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione is O=C1Cc2cccc(c2)OC/C=C/COc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1.
What is the InChIKey of (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione?
The InChIKey is CSVGQKAATSWCOC-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H30N6O4S/c37-27-19-21-7-5-10-24(17-21)39-15-3-4-16-40-25-11-6-8-22(18-25)20-28(38)32-30-36-35-29(41-30)12-2-1-9-23-13-14-26(31-27)34-33-23/h3-8,10-11,13-14,17-18H,1-2,9,12,15-16,19-20H2,(H,31,34,37)(H,32,36,38)/b4-3+.
What are the key properties of (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione?
(12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione has a molecular weight of 570.68 g/mol, XLogP of 4.58, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-10,15-dioxa-37-thia-2,23,25,26,33,34-hexazapentacyclo[30.2.2.15,9.116,20.124,27]nonatriaconta-1(34),5(39),6,8,12,16,18,20(38),24,26,32,35-dodecaene-3,22-dione is sourced from PubChem (CID 164612460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).