7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

C18H13NO4S — CID 141497225

IUPAC7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESO=C1c2cc(O)ccc2SC2c3oc4ccc(O)cc4c3CCN12
InChIInChI=1S/C18H13NO4S/c20-9-1-3-14-12(7-9)11-5-6-19-17(22)13-8-10(21)2-4-15(13)24-18(19)16(11)23-14/h1-4,7-8,18,20-21H,5-6H2
InChIKeyRIECVNYYTDMAFF-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.65
Rot. Bonds

About 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one

7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (PubChem CID 141497225) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.

Molecular Properties

Compound Name7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
PubChem CID141497225
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one
SMILESO=C1c2cc(O)ccc2SC2c3oc4ccc(O)cc4c3CCN12
InChIInChI=1S/C18H13NO4S/c20-9-1-3-14-12(7-9)11-5-6-19-17(22)13-8-10(21)2-4-15(13)24-18(19)16(11)23-14/h1-4,7-8,18,20-21H,5-6H2
InChIKeyRIECVNYYTDMAFF-UHFFFAOYSA-N
XLogP3.65
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The IUPAC name of 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one (CID 141497225) is 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one.
What is the SMILES notation for 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The canonical SMILES for 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is O=C1c2cc(O)ccc2SC2c3oc4ccc(O)cc4c3CCN12.
What is the InChIKey of 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
The InChIKey is RIECVNYYTDMAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-9-1-3-14-12(7-9)11-5-6-19-17(22)13-8-10(21)2-4-15(13)24-18(19)16(11)23-14/h1-4,7-8,18,20-21H,5-6H2.
What are the key properties of 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one?
7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one has a molecular weight of 339.37 g/mol, XLogP of 3.65, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-3-oxa-21-thia-13-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15(20),16,18-heptaen-14-one is sourced from PubChem (CID 141497225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).