(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione

C34H38N6O4S — CID 164624432

IUPAC(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione
SMILESC1CCC2=NN=C(S2)NC(=O)CC3=CC(=CC=C3)OCCC/C=C/CCCOC4=CC=CC(=C4)CC(=O)NC5=NN=C(C1)C=C5
InChIInChI=1S/C34H38N6O4S/c41-31-23-25-11-9-14-28(21-25)43-19-7-3-1-2-4-8-20-44-29-15-10-12-26(22-29)24-32(42)36-34-40-39-33(45-34)16-6-5-13-27-17-18-30(35-31)38-37-27/h1-2,9-12,14-15,17-18,21-22H,3-8,13,16,19-20,23-24H2,(H,35,38,41)(H,36,40,42)/b2-1+
InChIKeyRECOJFDNPMLDHZ-OWOJBTEDSA-N
MW626.80 g/mol
LogP5.30
Rot. Bonds

About (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione

(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione (PubChem CID 164624432) has the molecular formula C34H38N6O4S and a molecular weight of 626.80 g/mol. Its IUPAC name is (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione.

Molecular Properties

Compound Name(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione
PubChem CID164624432
Molecular FormulaC34H38N6O4S
Molecular Weight626.80 g/mol
Exact Mass626.27
IUPAC Name(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione
SMILESC1CCC2=NN=C(S2)NC(=O)CC3=CC(=CC=C3)OCCC/C=C/CCCOC4=CC=CC(=C4)CC(=O)NC5=NN=C(C1)C=C5
InChIInChI=1S/C34H38N6O4S/c41-31-23-25-11-9-14-28(21-25)43-19-7-3-1-2-4-8-20-44-29-15-10-12-26(22-29)24-32(42)36-34-40-39-33(45-34)16-6-5-13-27-17-18-30(35-31)38-37-27/h1-2,9-12,14-15,17-18,21-22H,3-8,13,16,19-20,23-24H2,(H,35,38,41)(H,36,40,42)/b2-1+
InChIKeyRECOJFDNPMLDHZ-OWOJBTEDSA-N
XLogP5.30
TPSA156.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms45
Complexity927

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione?
The IUPAC name of (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione (CID 164624432) is (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione.
What is the SMILES notation for (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione?
The canonical SMILES for (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione is C1CCC2=NN=C(S2)NC(=O)CC3=CC(=CC=C3)OCCC/C=C/CCCOC4=CC=CC(=C4)CC(=O)NC5=NN=C(C1)C=C5.
What is the InChIKey of (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione?
The InChIKey is RECOJFDNPMLDHZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H38N6O4S/c41-31-23-25-11-9-14-28(21-25)43-19-7-3-1-2-4-8-20-44-29-15-10-12-26(22-29)24-32(42)36-34-40-39-33(45-34)16-6-5-13-27-17-18-30(35-31)38-37-27/h1-2,9-12,14-15,17-18,21-22H,3-8,13,16,19-20,23-24H2,(H,35,38,41)(H,36,40,42)/b2-1+.
What are the key properties of (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione?
(14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione has a molecular weight of 626.80 g/mol, XLogP of 5.30, 0 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-10,19-dioxa-41-thia-2,27,29,30,37,38-hexazapentacyclo[34.2.2.15,9.120,24.128,31]tritetraconta-1(38),5(43),6,8,14,20,22,24(42),28,30,36,39-dodecaene-3,26-dione is sourced from PubChem (CID 164624432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).