10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C44H30O2S2 — CID 162348807

IUPAC10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2sc2c(COCCOCc3cc4ccccc4c4c3sc3c5ccccc5ccc34)cc3ccccc3c21
InChIInChI=1S/C44H30O2S2/c1-7-15-35-27(9-1)17-19-37-39-33-13-5-3-11-29(33)23-31(41(39)47-43(35)37)25-45-21-22-46-26-32-24-30-12-4-6-14-34(30)40-38-20-18-28-10-2-8-16-36(28)44(38)48-42(32)40/h1-20,23-24H,21-22,25-26H2
InChIKeyRNNMSIAWBMLOHG-UHFFFAOYSA-N
MW654.86 g/mol
LogP12.77
Rot. Bonds7

About 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 162348807) has the molecular formula C44H30O2S2 and a molecular weight of 654.86 g/mol. Its IUPAC name is 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID162348807
Molecular FormulaC44H30O2S2
Molecular Weight654.86 g/mol
Exact Mass654.17
IUPAC Name10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2sc2c(COCCOCc3cc4ccccc4c4c3sc3c5ccccc5ccc34)cc3ccccc3c21
InChIInChI=1S/C44H30O2S2/c1-7-15-35-27(9-1)17-19-37-39-33-13-5-3-11-29(33)23-31(41(39)47-43(35)37)25-45-21-22-46-26-32-24-30-12-4-6-14-34(30)40-38-20-18-28-10-2-8-16-36(28)44(38)48-42(32)40/h1-20,23-24H,21-22,25-26H2
InChIKeyRNNMSIAWBMLOHG-UHFFFAOYSA-N
XLogP12.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 130188954
15-chloro-13-thia-16-azaheptacyclo[15.12.0.02,14.03,12.06,11.020,29.023,28]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20(29),21,23,25,27-tetradecaene
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5-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 162348807) is 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2sc2c(COCCOCc3cc4ccccc4c4c3sc3c5ccccc5ccc34)cc3ccccc3c21.
What is the InChIKey of 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is RNNMSIAWBMLOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O2S2/c1-7-15-35-27(9-1)17-19-37-39-33-13-5-3-11-29(33)23-31(41(39)47-43(35)37)25-45-21-22-46-26-32-24-30-12-4-6-14-34(30)40-38-20-18-28-10-2-8-16-36(28)44(38)48-42(32)40/h1-20,23-24H,21-22,25-26H2.
What are the key properties of 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 654.86 g/mol, XLogP of 12.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-ylmethoxy)ethoxymethyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 162348807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).