17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene

C43H48O2S3 — CID 126516179

IUPAC17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene
SMILESCC1c2cc3c(cc2SC1CCCCCCCOc1ccccc1)sc1cc2sc(CCCCCCCOc4ccccc4)cc2cc13
InChIInChI=1S/C43H48O2S3/c1-31-36-28-38-37-27-32-26-35(22-14-4-2-6-16-24-44-33-18-10-8-11-19-33)46-40(32)29-42(37)48-43(38)30-41(36)47-39(31)23-15-5-3-7-17-25-45-34-20-12-9-13-21-34/h8-13,18-21,26-31,39H,2-7,14-17,22-25H2,1H3
InChIKeyOGCSXFCOEAIEJP-UHFFFAOYSA-N
MW693.06 g/mol
LogP13.84
Rot. Bonds18

About 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene

17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene (PubChem CID 126516179) has the molecular formula C43H48O2S3 and a molecular weight of 693.06 g/mol. Its IUPAC name is 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene.

Molecular Properties

Compound Name17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene
PubChem CID126516179
Molecular FormulaC43H48O2S3
Molecular Weight693.06 g/mol
Exact Mass692.28
IUPAC Name17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene
SMILESCC1c2cc3c(cc2SC1CCCCCCCOc1ccccc1)sc1cc2sc(CCCCCCCOc4ccccc4)cc2cc13
InChIInChI=1S/C43H48O2S3/c1-31-36-28-38-37-27-32-26-35(22-14-4-2-6-16-24-44-33-18-10-8-11-19-33)46-40(32)29-42(37)48-43(38)30-41(36)47-39(31)23-15-5-3-7-17-25-45-34-20-12-9-13-21-34/h8-13,18-21,26-31,39H,2-7,14-17,22-25H2,1H3
InChIKeyOGCSXFCOEAIEJP-UHFFFAOYSA-N
XLogP13.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.06
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene?
The IUPAC name of 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene (CID 126516179) is 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene.
What is the SMILES notation for 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene?
The canonical SMILES for 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene is CC1c2cc3c(cc2SC1CCCCCCCOc1ccccc1)sc1cc2sc(CCCCCCCOc4ccccc4)cc2cc13.
What is the InChIKey of 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene?
The InChIKey is OGCSXFCOEAIEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O2S3/c1-31-36-28-38-37-27-32-26-35(22-14-4-2-6-16-24-44-33-18-10-8-11-19-33)46-40(32)29-42(37)48-43(38)30-41(36)47-39(31)23-15-5-3-7-17-25-45-34-20-12-9-13-21-34/h8-13,18-21,26-31,39H,2-7,14-17,22-25H2,1H3.
What are the key properties of 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene?
17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene has a molecular weight of 693.06 g/mol, XLogP of 13.84, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene is sourced from PubChem (CID 126516179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).