9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene

C48H48N2O4S2 — CID 102242491

IUPAC9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene
SMILESc1ccc2c(c1)CN1Cc3ccccc3OCCOc3ccccc3CN(Cc3ccccc3OCCO2)Cc2ccccc2SCCSc2ccccc2C1
InChIInChI=1S/C48H48N2O4S2/c1-7-19-43-37(13-1)31-49-32-38-14-2-8-20-44(38)53-27-28-54-46-22-10-4-16-40(46)34-50(33-39-15-3-9-21-45(39)52-26-25-51-43)36-42-18-6-12-24-48(42)56-30-29-55-47-23-11-5-17-41(47)35-49/h1-24H,25-36H2
InChIKeyZSIWPVFUXWBCJD-UHFFFAOYSA-N
MW781.06 g/mol
LogP10.52
Rot. Bonds

About 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene

9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene (PubChem CID 102242491) has the molecular formula C48H48N2O4S2 and a molecular weight of 781.06 g/mol. Its IUPAC name is 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene.

Molecular Properties

Compound Name9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene
PubChem CID102242491
Molecular FormulaC48H48N2O4S2
Molecular Weight781.06 g/mol
Exact Mass780.31
IUPAC Name9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene
SMILESc1ccc2c(c1)CN1Cc3ccccc3OCCOc3ccccc3CN(Cc3ccccc3OCCO2)Cc2ccccc2SCCSc2ccccc2C1
InChIInChI=1S/C48H48N2O4S2/c1-7-19-43-37(13-1)31-49-32-38-14-2-8-20-44(38)53-27-28-54-46-22-10-4-16-40(46)34-50(33-39-15-3-9-21-45(39)52-26-25-51-43)36-42-18-6-12-24-48(42)56-30-29-55-47-23-11-5-17-41(47)35-49/h1-24H,25-36H2
InChIKeyZSIWPVFUXWBCJD-UHFFFAOYSA-N
XLogP10.52
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene?
The IUPAC name of 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene (CID 102242491) is 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene.
What is the SMILES notation for 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene?
The canonical SMILES for 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene is c1ccc2c(c1)CN1Cc3ccccc3OCCOc3ccccc3CN(Cc3ccccc3OCCO2)Cc2ccccc2SCCSc2ccccc2C1.
What is the InChIKey of 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene?
The InChIKey is ZSIWPVFUXWBCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2O4S2/c1-7-19-43-37(13-1)31-49-32-38-14-2-8-20-44(38)53-27-28-54-46-22-10-4-16-40(46)34-50(33-39-15-3-9-21-45(39)52-26-25-51-43)36-42-18-6-12-24-48(42)56-30-29-55-47-23-11-5-17-41(47)35-49/h1-24H,25-36H2.
What are the key properties of 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene?
9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene has a molecular weight of 781.06 g/mol, XLogP of 10.52, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,28,31-tetraoxa-46,49-dithia-1,20-diazaoctacyclo[18.18.18.03,8.013,18.022,27.032,37.040,45.050,55]hexapentaconta-3,5,7,13,15,17,22,24,26,32,34,36,40,42,44,50,52,54-octadecaene is sourced from PubChem (CID 102242491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).