7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C31H34OS — CID 140901505

IUPAC7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCCCCCCCOc1ccc2cc3c(cc2c1)sc1cc2cc(C)ccc2cc13
InChIInChI=1S/C31H34OS/c1-3-4-5-6-7-8-9-10-15-32-27-14-13-24-19-29-28-18-23-12-11-22(2)16-25(23)20-30(28)33-31(29)21-26(24)17-27/h11-14,16-21H,3-10,15H2,1-2H3
InChIKeyQNTJMGHEZFLCRT-UHFFFAOYSA-N
MW454.68 g/mol
LogP10.19
Rot. Bonds10

About 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 140901505) has the molecular formula C31H34OS and a molecular weight of 454.68 g/mol. Its IUPAC name is 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID140901505
Molecular FormulaC31H34OS
Molecular Weight454.68 g/mol
Exact Mass454.23
IUPAC Name7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESCCCCCCCCCCOc1ccc2cc3c(cc2c1)sc1cc2cc(C)ccc2cc13
InChIInChI=1S/C31H34OS/c1-3-4-5-6-7-8-9-10-15-32-27-14-13-24-19-29-28-18-23-12-11-22(2)16-25(23)20-30(28)33-31(29)21-26(24)17-27/h11-14,16-21H,3-10,15H2,1-2H3
InChIKeyQNTJMGHEZFLCRT-UHFFFAOYSA-N
XLogP10.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

7-hexoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901513
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9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
2-(9-bromononoxy)-6-methylnaphthalene
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CID 102033937
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
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17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901555
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
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Frequently Asked Questions

What is the IUPAC name of 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 140901505) is 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CCCCCCCCCCOc1ccc2cc3c(cc2c1)sc1cc2cc(C)ccc2cc13.
What is the InChIKey of 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is QNTJMGHEZFLCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34OS/c1-3-4-5-6-7-8-9-10-15-32-27-14-13-24-19-29-28-18-23-12-11-22(2)16-25(23)20-30(28)33-31(29)21-26(24)17-27/h11-14,16-21H,3-10,15H2,1-2H3.
What are the key properties of 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 454.68 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 140901505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).