(13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione

C32H34N6O4S — CID 155294431

IUPAC(13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione
SMILESO=C1Cc2cccc(c2)OCC/C=C\CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1-
InChIKeyIFQQSJCIINHYQE-UPHRSURJSA-N
MW598.73 g/mol
LogP5.36
Rot. Bonds

About (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione

(13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione (PubChem CID 155294431) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione.

Molecular Properties

Compound Name(13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione
PubChem CID155294431
Molecular FormulaC32H34N6O4S
Molecular Weight598.73 g/mol
Exact Mass598.24
IUPAC Name(13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione
SMILESO=C1Cc2cccc(c2)OCC/C=C\CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1
InChIInChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1-
InChIKeyIFQQSJCIINHYQE-UPHRSURJSA-N
XLogP5.36
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione?
The IUPAC name of (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione (CID 155294431) is (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione.
What is the SMILES notation for (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione?
The canonical SMILES for (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione is O=C1Cc2cccc(c2)OCC/C=C\CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1.
What is the InChIKey of (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione?
The InChIKey is IFQQSJCIINHYQE-UPHRSURJSA-N. The full InChI is InChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1-.
What are the key properties of (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione?
(13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione has a molecular weight of 598.73 g/mol, XLogP of 5.36, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-10,17-dioxa-39-thia-2,25,27,28,35,36-hexazapentacyclo[32.2.2.15,9.118,22.126,29]hentetraconta-1(36),5(41),6,8,13,18,20,22(40),26,28,34,37-dodecaene-3,24-dione is sourced from PubChem (CID 155294431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).