3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid

C23H14O6S — CID 123154805

IUPAC3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)C(=O)c1c(sc3c1C(=O)c1ccccc1C3O)C2=O
InChIInChI=1S/C23H14O6S/c24-15(25)8-6-10-5-7-13-14(9-10)19(27)17-16-18(26)11-3-1-2-4-12(11)20(28)22(16)30-23(17)21(13)29/h1-5,7,9,20,28H,6,8H2,(H,24,25)
InChIKeyKVNGBBQQKVRNRS-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.17
Rot. Bonds3

About 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid

3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid (PubChem CID 123154805) has the molecular formula C23H14O6S and a molecular weight of 418.43 g/mol. Its IUPAC name is 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid
PubChem CID123154805
Molecular FormulaC23H14O6S
Molecular Weight418.43 g/mol
Exact Mass418.05
IUPAC Name3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid
SMILESO=C(O)CCc1ccc2c(c1)C(=O)c1c(sc3c1C(=O)c1ccccc1C3O)C2=O
InChIInChI=1S/C23H14O6S/c24-15(25)8-6-10-5-7-13-14(9-10)19(27)17-16-18(26)11-3-1-2-4-12(11)20(28)22(16)30-23(17)21(13)29/h1-5,7,9,20,28H,6,8H2,(H,24,25)
InChIKeyKVNGBBQQKVRNRS-UHFFFAOYSA-N
XLogP3.17
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid?
The IUPAC name of 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid (CID 123154805) is 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid.
What is the SMILES notation for 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid?
The canonical SMILES for 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid is O=C(O)CCc1ccc2c(c1)C(=O)c1c(sc3c1C(=O)c1ccccc1C3O)C2=O.
What is the InChIKey of 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid?
The InChIKey is KVNGBBQQKVRNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O6S/c24-15(25)8-6-10-5-7-13-14(9-10)19(27)17-16-18(26)11-3-1-2-4-12(11)20(28)22(16)30-23(17)21(13)29/h1-5,7,9,20,28H,6,8H2,(H,24,25).
What are the key properties of 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid?
3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid has a molecular weight of 418.43 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(14-hydroxy-3,10,21-trioxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanoic acid is sourced from PubChem (CID 123154805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).