3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C24H20O3S — CID 118099456

IUPAC3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCOc1c2ccccc2c(OC)c2c1sc1c(C)c3ccccc3c(OC)c12
InChIInChI=1S/C24H20O3S/c1-13-14-9-5-6-10-15(14)20(25-2)18-19-21(26-3)16-11-7-8-12-17(16)22(27-4)24(19)28-23(13)18/h5-12H,1-4H3
InChIKeyATPCCXCFJAHLOD-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.70
Rot. Bonds3

About 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 118099456) has the molecular formula C24H20O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID118099456
Molecular FormulaC24H20O3S
Molecular Weight388.49 g/mol
Exact Mass388.11
IUPAC Name3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCOc1c2ccccc2c(OC)c2c1sc1c(C)c3ccccc3c(OC)c12
InChIInChI=1S/C24H20O3S/c1-13-14-9-5-6-10-15(14)20(25-2)18-19-21(26-3)16-11-7-8-12-17(16)22(27-4)24(19)28-23(13)18/h5-12H,1-4H3
InChIKeyATPCCXCFJAHLOD-UHFFFAOYSA-N
XLogP6.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 118099456) is 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is COc1c2ccccc2c(OC)c2c1sc1c(C)c3ccccc3c(OC)c12.
What is the InChIKey of 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is ATPCCXCFJAHLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3S/c1-13-14-9-5-6-10-15(14)20(25-2)18-19-21(26-3)16-11-7-8-12-17(16)22(27-4)24(19)28-23(13)18/h5-12H,1-4H3.
What are the key properties of 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 388.49 g/mol, XLogP of 6.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,21-trimethoxy-14-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 118099456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).