21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene

C34H40O3S5 — CID 86244975

IUPAC21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene
SMILESc1ccc2cc3c(cc2c1)CSCCSCCSCc1cc2ccccc2cc1OCCSCCOCCSCCO3
InChIInChI=1S/C34H40O3S5/c1-3-7-29-23-33-31(21-27(29)5-1)25-41-19-17-40-18-20-42-26-32-22-28-6-2-4-8-30(28)24-34(32)37-12-16-39-14-10-35-9-13-38-15-11-36-33/h1-8,21-24H,9-20,25-26H2
InChIKeyCBOGAAYPJVWLBA-UHFFFAOYSA-N
MW657.03 g/mol
LogP9.15
Rot. Bonds

About 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene

21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene (PubChem CID 86244975) has the molecular formula C34H40O3S5 and a molecular weight of 657.03 g/mol. Its IUPAC name is 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene.

Molecular Properties

Compound Name21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene
PubChem CID86244975
Molecular FormulaC34H40O3S5
Molecular Weight657.03 g/mol
Exact Mass656.16
IUPAC Name21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene
SMILESc1ccc2cc3c(cc2c1)CSCCSCCSCc1cc2ccccc2cc1OCCSCCOCCSCCO3
InChIInChI=1S/C34H40O3S5/c1-3-7-29-23-33-31(21-27(29)5-1)25-41-19-17-40-18-20-42-26-32-22-28-6-2-4-8-30(28)24-34(32)37-12-16-39-14-10-35-9-13-38-15-11-36-33/h1-8,21-24H,9-20,25-26H2
InChIKeyCBOGAAYPJVWLBA-UHFFFAOYSA-N
XLogP9.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.03
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene with MolForge

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Related Compounds

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2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
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Frequently Asked Questions

What is the IUPAC name of 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene?
The IUPAC name of 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene (CID 86244975) is 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene.
What is the SMILES notation for 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene?
The canonical SMILES for 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene is c1ccc2cc3c(cc2c1)CSCCSCCSCc1cc2ccccc2cc1OCCSCCOCCSCCO3.
What is the InChIKey of 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene?
The InChIKey is CBOGAAYPJVWLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O3S5/c1-3-7-29-23-33-31(21-27(29)5-1)25-41-19-17-40-18-20-42-26-32-22-28-6-2-4-8-30(28)24-34(32)37-12-16-39-14-10-35-9-13-38-15-11-36-33/h1-8,21-24H,9-20,25-26H2.
What are the key properties of 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene?
21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene has a molecular weight of 657.03 g/mol, XLogP of 9.15, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 21,27,33-trioxa-3,6,9,24,30-pentathiapentacyclo[32.8.0.011,20.013,18.036,41]dotetraconta-1(42),11,13,15,17,19,34,36,38,40-decaene is sourced from PubChem (CID 86244975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).