(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione

C34H40N6O4S2 — CID 164619875

IUPAC(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione
SMILESO=C1Cc2cccc(c2)OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIInChI=1S/C34H40N6O4S2/c41-29-23-25-13-11-15-27(21-25)43-19-9-5-3-1-2-4-6-10-20-44-28-16-12-14-26(22-28)24-30(42)36-34-40-38-32(46-34)18-8-7-17-31-37-39-33(35-29)45-31/h1-2,11-16,21-22H,3-10,17-20,23-24H2,(H,35,39,41)(H,36,40,42)/b2-1+
InChIKeyFTYGYFKMSWMABA-OWOJBTEDSA-N
MW660.87 g/mol
LogP6.99
Rot. Bonds

About (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione

(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione (PubChem CID 164619875) has the molecular formula C34H40N6O4S2 and a molecular weight of 660.87 g/mol. Its IUPAC name is (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione.

Molecular Properties

Compound Name(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione
PubChem CID164619875
Molecular FormulaC34H40N6O4S2
Molecular Weight660.87 g/mol
Exact Mass660.26
IUPAC Name(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione
SMILESO=C1Cc2cccc(c2)OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIInChI=1S/C34H40N6O4S2/c41-29-23-25-13-11-15-27(21-25)43-19-9-5-3-1-2-4-6-10-20-44-28-16-12-14-26(22-28)24-30(42)36-34-40-38-32(46-34)18-8-7-17-31-37-39-33(35-29)45-31/h1-2,11-16,21-22H,3-10,17-20,23-24H2,(H,35,39,41)(H,36,40,42)/b2-1+
InChIKeyFTYGYFKMSWMABA-OWOJBTEDSA-N
XLogP6.99
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione?
The IUPAC name of (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione (CID 164619875) is (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione.
What is the SMILES notation for (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione?
The canonical SMILES for (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione is O=C1Cc2cccc(c2)OCCCC/C=C/CCCCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1.
What is the InChIKey of (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione?
The InChIKey is FTYGYFKMSWMABA-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H40N6O4S2/c41-29-23-25-13-11-15-27(21-25)43-19-9-5-3-1-2-4-6-10-20-44-28-16-12-14-26(22-28)24-30(42)36-34-40-38-32(46-34)18-8-7-17-31-37-39-33(35-29)45-31/h1-2,11-16,21-22H,3-10,17-20,23-24H2,(H,35,39,41)(H,36,40,42)/b2-1+.
What are the key properties of (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione?
(30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione has a molecular weight of 660.87 g/mol, XLogP of 6.99, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (30E)-25,36-dioxa-43,44-dithia-4,6,7,14,15,17-hexazapentacyclo[35.3.1.15,8.113,16.120,24]tetratetraconta-1(41),5,7,13,15,20(42),21,23,30,37,39-undecaene-3,18-dione is sourced from PubChem (CID 164619875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).