26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one

C44H20N8O2S4 — CID 146323693

IUPAC26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one
SMILESO=c1c2ccc3c4c(cc(-c5cc6c7c(ccc8c7c5-c5nc7sccc7n5C8)-c5nc7sccc7n5C6)c(c42)c2nc4sccc4n12)-c1nc2sccc2n1C3O
InChIInChI=1S/C44H20N8O2S4/c53-43-20-3-4-21-32-31(20)24(36-46-41-27(51(36)43)7-11-57-41)14-23(34(32)38-48-42-28(8-12-58-42)52(38)44(21)54)22-13-18-16-49-25-5-9-55-39(25)45-35(49)19-2-1-17-15-50-26-6-10-56-40(26)47-37(50)33(22)30(17)29(18)19/h1-14,43,53H,15-16H2
InChIKeyJUPJZBSGYYTUPA-UHFFFAOYSA-N
MW820.97 g/mol
LogP10.28
Rot. Bonds1

About 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one

26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one (PubChem CID 146323693) has the molecular formula C44H20N8O2S4 and a molecular weight of 820.97 g/mol. Its IUPAC name is 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one.

Molecular Properties

Compound Name26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one
PubChem CID146323693
Molecular FormulaC44H20N8O2S4
Molecular Weight820.97 g/mol
Exact Mass820.06
IUPAC Name26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one
SMILESO=c1c2ccc3c4c(cc(-c5cc6c7c(ccc8c7c5-c5nc7sccc7n5C8)-c5nc7sccc7n5C6)c(c42)c2nc4sccc4n12)-c1nc2sccc2n1C3O
InChIInChI=1S/C44H20N8O2S4/c53-43-20-3-4-21-32-31(20)24(36-46-41-27(51(36)43)7-11-57-41)14-23(34(32)38-48-42-28(8-12-58-42)52(38)44(21)54)22-13-18-16-49-25-5-9-55-39(25)45-35(49)19-2-1-17-15-50-26-6-10-56-40(26)47-37(50)33(22)30(17)29(18)19/h1-14,43,53H,15-16H2
InChIKeyJUPJZBSGYYTUPA-UHFFFAOYSA-N
XLogP10.28
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.97
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one?
The IUPAC name of 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one (CID 146323693) is 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one.
What is the SMILES notation for 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one?
The canonical SMILES for 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one is O=c1c2ccc3c4c(cc(-c5cc6c7c(ccc8c7c5-c5nc7sccc7n5C8)-c5nc7sccc7n5C6)c(c42)c2nc4sccc4n12)-c1nc2sccc2n1C3O.
What is the InChIKey of 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one?
The InChIKey is JUPJZBSGYYTUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20N8O2S4/c53-43-20-3-4-21-32-31(20)24(36-46-41-27(51(36)43)7-11-57-41)14-23(34(32)38-48-42-28(8-12-58-42)52(38)44(21)54)22-13-18-16-49-25-5-9-55-39(25)45-35(49)19-2-1-17-15-50-26-6-10-56-40(26)47-37(50)33(22)30(17)29(18)19/h1-14,43,53H,15-16H2.
What are the key properties of 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one?
26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one has a molecular weight of 820.97 g/mol, XLogP of 10.28, 1 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 26-(5,18-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,15,17(21),19,24(28),25-undecaen-13-yl)-15-hydroxy-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(26),2,4(8),6,11(27),12,14(28),17(21),18,22,24-undecaen-10-one is sourced from PubChem (CID 146323693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).