(19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate

C21H22N2O7S2 — CID 163971510

IUPAC(19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate
SMILESCC(=O)OC1C=COC=C2CC34SSCN(C3=O)C3C(=COC=CC3O)CCC(=O)N4C21
InChIInChI=1S/C21H22N2O7S2/c1-12(24)30-16-5-7-29-10-14-8-21-20(27)22(11-31-32-21)18-13(9-28-6-4-15(18)25)2-3-17(26)23(21)19(14)16/h4-7,9-10,15-16,18-19,25H,2-3,8,11H2,1H3
InChIKeySQJHUNATMMWRHH-UHFFFAOYSA-N
MW478.55 g/mol
LogP1.78
Rot. Bonds1

About (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate

(19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate (PubChem CID 163971510) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate.

Molecular Properties

Compound Name(19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate
PubChem CID163971510
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Name(19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate
SMILESCC(=O)OC1C=COC=C2CC34SSCN(C3=O)C3C(=COC=CC3O)CCC(=O)N4C21
InChIInChI=1S/C21H22N2O7S2/c1-12(24)30-16-5-7-29-10-14-8-21-20(27)22(11-31-32-21)18-13(9-28-6-4-15(18)25)2-3-17(26)23(21)19(14)16/h4-7,9-10,15-16,18-19,25H,2-3,8,11H2,1H3
InChIKeySQJHUNATMMWRHH-UHFFFAOYSA-N
XLogP1.78
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate?
The IUPAC name of (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate (CID 163971510) is (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate.
What is the SMILES notation for (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate?
The canonical SMILES for (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate is CC(=O)OC1C=COC=C2CC34SSCN(C3=O)C3C(=COC=CC3O)CCC(=O)N4C21.
What is the InChIKey of (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate?
The InChIKey is SQJHUNATMMWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-12(24)30-16-5-7-29-10-14-8-21-20(27)22(11-31-32-21)18-13(9-28-6-4-15(18)25)2-3-17(26)23(21)19(14)16/h4-7,9-10,15-16,18-19,25H,2-3,8,11H2,1H3.
What are the key properties of (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate?
(19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate has a molecular weight of 478.55 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (19-hydroxy-11,25-dioxo-5,16-dioxa-23,24-dithia-10,21-diazapentacyclo[19.3.1.01,10.03,9.014,20]pentacosa-3,6,14,17-tetraen-8-yl) acetate is sourced from PubChem (CID 163971510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).