ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid

C34H39FN2O5S — CID 142329682

IUPACethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid
SMILESCC.CC12Cc3cnn(-c4ccccc4)c3C=C1C(F)=CC1C2C(O)CC2(C)C(C(=O)S)CCC12.O=C(O)c1ccco1
InChIInChI=1S/C27H29FN2O2S.C5H4O3.C2H6/c1-26-13-23(31)24-17(18(26)8-9-19(26)25(32)33)10-21(28)20-11-22-15(12-27(20,24)2)14-29-30(22)16-6-4-3-5-7-16;6-5(7)4-2-1-3-8-4;1-2/h3-7,10-11,14,17-19,23-24,31H,8-9,12-13H2,1-2H3,(H,32,33);1-3H,(H,6,7);1-2H3
InChIKeyFANGZHRVNNLDEZ-UHFFFAOYSA-N
MW606.76 g/mol
LogP7.18
Rot. Bonds3

About ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid

ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid (PubChem CID 142329682) has the molecular formula C34H39FN2O5S and a molecular weight of 606.76 g/mol. Its IUPAC name is ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid.

Molecular Properties

Compound Nameethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid
PubChem CID142329682
Molecular FormulaC34H39FN2O5S
Molecular Weight606.76 g/mol
Exact Mass606.26
IUPAC Nameethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid
SMILESCC.CC12Cc3cnn(-c4ccccc4)c3C=C1C(F)=CC1C2C(O)CC2(C)C(C(=O)S)CCC12.O=C(O)c1ccco1
InChIInChI=1S/C27H29FN2O2S.C5H4O3.C2H6/c1-26-13-23(31)24-17(18(26)8-9-19(26)25(32)33)10-21(28)20-11-22-15(12-27(20,24)2)14-29-30(22)16-6-4-3-5-7-16;6-5(7)4-2-1-3-8-4;1-2/h3-7,10-11,14,17-19,23-24,31H,8-9,12-13H2,1-2H3,(H,32,33);1-3H,(H,6,7);1-2H3
InChIKeyFANGZHRVNNLDEZ-UHFFFAOYSA-N
XLogP7.18
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid?
The IUPAC name of ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid (CID 142329682) is ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid.
What is the SMILES notation for ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid?
The canonical SMILES for ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid is CC.CC12Cc3cnn(-c4ccccc4)c3C=C1C(F)=CC1C2C(O)CC2(C)C(C(=O)S)CCC12.O=C(O)c1ccco1.
What is the InChIKey of ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid?
The InChIKey is FANGZHRVNNLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2S.C5H4O3.C2H6/c1-26-13-23(31)24-17(18(26)8-9-19(26)25(32)33)10-21(28)20-11-22-15(12-27(20,24)2)14-29-30(22)16-6-4-3-5-7-16;6-5(7)4-2-1-3-8-4;1-2/h3-7,10-11,14,17-19,23-24,31H,8-9,12-13H2,1-2H3,(H,32,33);1-3H,(H,6,7);1-2H3.
What are the key properties of ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid?
ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid has a molecular weight of 606.76 g/mol, XLogP of 7.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11-fluoro-20-hydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carbothioic S-acid;furan-2-carboxylic acid is sourced from PubChem (CID 142329682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).