(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene

C44H48O10S2 — CID 11991636

IUPAC(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene
SMILESc1cc2c3cc1COCCOCCOCCOCCOCCOCc1ccc4c(c1)/C1=C/3c3cc(ccc3S2)OCCOCCOCCOc2ccc(c1c2)S4
InChIInChI=1S/C44H48O10S2/c1-5-39-35-25-31(1)29-51-19-17-47-13-11-45-9-10-46-12-14-48-18-20-52-30-32-2-6-40-36(26-32)44-38-28-34(4-8-42(38)56-40)54-24-22-50-16-15-49-21-23-53-33-3-7-41(55-39)37(27-33)43(35)44/h1-8,25-28H,9-24,29-30H2/b44-43+
InChIKeyDRMIGOQOKVJSDP-VGFSZAGXSA-N
MW800.99 g/mol
LogP7.54
Rot. Bonds

About (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene

(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene (PubChem CID 11991636) has the molecular formula C44H48O10S2 and a molecular weight of 800.99 g/mol. Its IUPAC name is (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene.

Molecular Properties

Compound Name(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene
PubChem CID11991636
Molecular FormulaC44H48O10S2
Molecular Weight800.99 g/mol
Exact Mass800.27
IUPAC Name(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene
SMILESc1cc2c3cc1COCCOCCOCCOCCOCCOCc1ccc4c(c1)/C1=C/3c3cc(ccc3S2)OCCOCCOCCOc2ccc(c1c2)S4
InChIInChI=1S/C44H48O10S2/c1-5-39-35-25-31(1)29-51-19-17-47-13-11-45-9-10-46-12-14-48-18-20-52-30-32-2-6-40-36(26-32)44-38-28-34(4-8-42(38)56-40)54-24-22-50-16-15-49-21-23-53-33-3-7-41(55-39)37(27-33)43(35)44/h1-8,25-28H,9-24,29-30H2/b44-43+
InChIKeyDRMIGOQOKVJSDP-VGFSZAGXSA-N
XLogP7.54
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.99
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene with MolForge

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Related Compounds

1-Methylphenoxathiine;3-methylphenoxathiine
CID 44307366
(2R,3S,4R,4aS,10bS)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499849
(2R,3S,4R,4aS,10bR)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6,6-dioxide
CID 102499852
(2R,3S,4R,4aS,10bS)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran
CID 118715646
(2R,3S,4R,4aS,6R,10bS)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715660
(2R,3S,4R,4aS,6S,10bS)-9-methoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,10b-hexahydrothiochromeno[4,3-b]pyran 6-oxide
CID 118715654
Bis(diphenyl-(2,4,6-trimethylphenyl)sulfanium);1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate);(4-octoxyphenyl)-diphenylsulfanium
CID 159826093
(4-Butoxyphenyl)-diphenylsulfanium;diphenyl-(2,4,6-trimethylphenyl)sulfanium;bis(1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethanesulfonate)
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2-[1-(4-fluoro-3-phenylmethoxyphenyl)ethyl]-9H-thioxanthene
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2-[1-(3-ethoxy-5-fluorophenyl)ethyl]-9H-thioxanthene
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2-[1-(3-fluoro-5-phenylmethoxyphenyl)ethyl]-9H-thioxanthene
CID 158766153
2-[3-Phenyl-4-[2-phenyl-4-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)oxyphenyl]sulfanylphenoxy]cyclohexa-2,4-diene-1-thione
CID 19428393

Frequently Asked Questions

What is the IUPAC name of (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene?
The IUPAC name of (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene (CID 11991636) is (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene.
What is the SMILES notation for (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene?
The canonical SMILES for (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene is c1cc2c3cc1COCCOCCOCCOCCOCCOCc1ccc4c(c1)/C1=C/3c3cc(ccc3S2)OCCOCCOCCOc2ccc(c1c2)S4.
What is the InChIKey of (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene?
The InChIKey is DRMIGOQOKVJSDP-VGFSZAGXSA-N. The full InChI is InChI=1S/C44H48O10S2/c1-5-39-35-25-31(1)29-51-19-17-47-13-11-45-9-10-46-12-14-48-18-20-52-30-32-2-6-40-36(26-32)44-38-28-34(4-8-42(38)56-40)54-24-22-50-16-15-49-21-23-53-33-3-7-41(55-39)37(27-33)43(35)44/h1-8,25-28H,9-24,29-30H2/b44-43+.
What are the key properties of (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene?
(2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene has a molecular weight of 800.99 g/mol, XLogP of 7.54, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-8,11,14,17,30,33,36,39,42,45-decaoxa-52,54-dithiaoctacyclo[45.3.1.13,7.14,50.118,22.121,25.124,28.02,23]hexapentaconta-1(50),2(23),3,5,7(56),18(55),19,21,24,26,28(53),47(51),48-tridecaene is sourced from PubChem (CID 11991636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).