3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene

C22H18N2O4S2 — CID 10717870

IUPAC3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene
SMILESc1ccc2c(c1)OCc1csc(n1)COc1ccccc1OCc1nc(cs1)CO2
InChIInChI=1S/C22H18N2O4S2/c1-2-6-18-17(5-1)25-9-15-13-29-21(23-15)11-27-19-7-3-4-8-20(19)28-12-22-24-16(10-26-18)14-30-22/h1-8,13-14H,9-12H2
InChIKeyLEHVTLKVHLGBSV-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.23
Rot. Bonds

About 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene

3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene (PubChem CID 10717870) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene.

Molecular Properties

Compound Name3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene
PubChem CID10717870
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene
SMILESc1ccc2c(c1)OCc1csc(n1)COc1ccccc1OCc1nc(cs1)CO2
InChIInChI=1S/C22H18N2O4S2/c1-2-6-18-17(5-1)25-9-15-13-29-21(23-15)11-27-19-7-3-4-8-20(19)28-12-22-24-16(10-26-18)14-30-22/h1-8,13-14H,9-12H2
InChIKeyLEHVTLKVHLGBSV-UHFFFAOYSA-N
XLogP5.23
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene with MolForge

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Related Compounds

N-[2-(3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18(23),19,21,26-decaen-20-yl)ethyl]benzamide
CID 102494101
3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
CID 15413561
3,18,23,38-tetraoxa-11,30,44-triazahexacyclo[38.3.1.04,9.012,17.024,29.032,37]tetratetraconta-1(44),4,6,8,10,12,14,16,24,26,28,30,32,34,36,40,42-heptadecaene
CID 101141838
3,4-dichloro-2H-1,5-benzodioxepine
CID 86025414
4H-pyrazolo[5,1-c][1,4]benzoxazine
CID 70287326
benzene;1,3-benzodioxole
CID 158998325
1,3-benzodioxole;hydrobromide
CID 172797493
3,9-dioxa-15-azabicyclo[9.3.1]pentadeca-1(15),11,13-triene-4,8-dione
CID 13299240
4H-tetrazolo[5,1-c][1,4]benzoxazine
CID 14900504
3,10,13,16,19,26-hexaoxatetracyclo[26.2.2.04,9.020,25]dotriaconta-1(31),4,6,8,20,22,24,28(32),29-nonaene
CID 139077426
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
1,3-benzodioxole;ethene
CID 142820644

Frequently Asked Questions

What is the IUPAC name of 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene?
The IUPAC name of 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene (CID 10717870) is 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene.
What is the SMILES notation for 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene?
The canonical SMILES for 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene is c1ccc2c(c1)OCc1csc(n1)COc1ccccc1OCc1nc(cs1)CO2.
What is the InChIKey of 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene?
The InChIKey is LEHVTLKVHLGBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-2-6-18-17(5-1)25-9-15-13-29-21(23-15)11-27-19-7-3-4-8-20(19)28-12-22-24-16(10-26-18)14-30-22/h1-8,13-14H,9-12H2.
What are the key properties of 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene?
3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene has a molecular weight of 438.53 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,17,24-tetraoxa-13,28-dithia-29,30-diazapentacyclo[24.2.1.112,15.04,9.018,23]triaconta-1(29),4,6,8,12(30),14,18,20,22,26-decaene is sourced from PubChem (CID 10717870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).