(2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol

C19H23N5O4S — CID 167129995

About (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol

(2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol (PubChem CID 167129995) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol.

Molecular Properties

• Compound Name: (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol
• PubChem CID: 167129995
• Molecular Formula: C19H23N5O4S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.15
• IUPAC Name: (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol
• SMILES: CN1CCOCCS(=O)(=O)c2ccc3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1O
• InChI: InChI=1S/C19H23N5O4S/c1-23-7-8-28-9-10-29(26,27)14-4-6-17-15(11-14)16(20-21-17)5-3-13-12-24(2)22-18(13)19(23)25/h3-6,11-12,19,25H,7-10H2,1-2H3,(H,20,21)/b5-3+
• InChIKey: FDESHZPLYFUSCB-HWKANZROSA-N
• XLogP: 1.19
• TPSA: 113.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol?

The IUPAC name of (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol (CID 167129995) is (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol.

What is the SMILES notation for (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol?

The canonical SMILES for (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol is CN1CCOCCS(=O)(=O)c2ccc3n[nH]c(c3c2)/C=C/c2cn(C)nc2C1O.

What is the InChIKey of (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol?

The InChIKey is FDESHZPLYFUSCB-HWKANZROSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-23-7-8-28-9-10-29(26,27)14-4-6-17-15(11-14)16(20-21-17)5-3-13-12-24(2)22-18(13)19(23)25/h3-6,11-12,19,25H,7-10H2,1-2H3,(H,20,21)/b5-3+.

What are the key properties of (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol?

(2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol has a molecular weight of 417.49 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-6,10-dimethyl-16,16-dioxo-13-oxa-16λ6-thia-6,7,10,21,22-pentazatetracyclo[15.5.2.04,8.020,23]tetracosa-1(23),2,4,7,17(24),18,20-heptaen-9-ol is sourced from PubChem (CID 167129995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).