21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione

C37H14N4O6S — CID 58860105

IUPAC21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione
SMILESO=c1c2cc3c4c5c(cc6c7c(cc8c(c9c(cc(c2c94)c2nc4ccccc4n12)OC8)c57)c(=O)n1c2ccccc2nc61)S(=O)(=O)O3
InChIInChI=1S/C37H14N4O6S/c42-36-17-9-14-13-46-23-10-15-27-18(37(43)40-21-7-3-1-5-19(21)38-34(15)40)11-24-30-31-25(48(44,45)47-24)12-16(28(17)32(31)26(14)29(23)33(27)30)35-39-20-6-2-4-8-22(20)41(35)36/h1-12H,13H2
InChIKeyNYHSWAUCNUVMRR-UHFFFAOYSA-N
MW642.61 g/mol
LogP6.21
Rot. Bonds

About 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione

21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione (PubChem CID 58860105) has the molecular formula C37H14N4O6S and a molecular weight of 642.61 g/mol. Its IUPAC name is 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione.

Molecular Properties

Compound Name21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione
PubChem CID58860105
Molecular FormulaC37H14N4O6S
Molecular Weight642.61 g/mol
Exact Mass642.06
IUPAC Name21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione
SMILESO=c1c2cc3c4c5c(cc6c7c(cc8c(c9c(cc(c2c94)c2nc4ccccc4n12)OC8)c57)c(=O)n1c2ccccc2nc61)S(=O)(=O)O3
InChIInChI=1S/C37H14N4O6S/c42-36-17-9-14-13-46-23-10-15-27-18(37(43)40-21-7-3-1-5-19(21)38-34(15)40)11-24-30-31-25(48(44,45)47-24)12-16(28(17)32(31)26(14)29(23)33(27)30)35-39-20-6-2-4-8-22(20)41(35)36/h1-12H,13H2
InChIKeyNYHSWAUCNUVMRR-UHFFFAOYSA-N
XLogP6.21
TPSA121.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione?
The IUPAC name of 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione (CID 58860105) is 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione.
What is the SMILES notation for 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione?
The canonical SMILES for 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione is O=c1c2cc3c4c5c(cc6c7c(cc8c(c9c(cc(c2c94)c2nc4ccccc4n12)OC8)c57)c(=O)n1c2ccccc2nc61)S(=O)(=O)O3.
What is the InChIKey of 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione?
The InChIKey is NYHSWAUCNUVMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H14N4O6S/c42-36-17-9-14-13-46-23-10-15-27-18(37(43)40-21-7-3-1-5-19(21)38-34(15)40)11-24-30-31-25(48(44,45)47-24)12-16(28(17)32(31)26(14)29(23)33(27)30)35-39-20-6-2-4-8-22(20)41(35)36/h1-12H,13H2.
What are the key properties of 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione?
21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione has a molecular weight of 642.61 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dioxo-20,39-dioxa-21λ6-thia-8,15,26,33-tetrazatridecacyclo[22.18.1.16,40.02,22.03,19.04,41.05,17.07,15.09,14.025,33.027,32.035,43.037,42]tetratetraconta-1(42),2(22),3(19),4,6(44),7,9,11,13,17,23,25,27,29,31,35(43),36,40-octadecaene-16,34-dione is sourced from PubChem (CID 58860105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).