[9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C30H25N3O7S — CID 147339500

About [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 147339500) has the molecular formula C30H25N3O7S and a molecular weight of 571.61 g/mol. Its IUPAC name is [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 147339500
• Molecular Formula: C30H25N3O7S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.14
• IUPAC Name: [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3ccsc3-c3ccccc31)C1COCCN1C2=O
• InChI: InChI=1S/C30H25N3O7S/c1-37-30(36)40-17-39-27-23(34)10-12-32-26(27)29(35)31-13-14-38-16-24(31)33(32)25-19-7-3-2-6-18(19)22-11-15-41-28(22)21-9-5-4-8-20(21)25/h2-12,15,24-25H,13-14,16-17H2,1H3
• InChIKey: DDEVDWSVLKGFHH-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 99.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 147339500) is [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3ccsc3-c3ccccc31)C1COCCN1C2=O.

What is the InChIKey of [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The InChIKey is DDEVDWSVLKGFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O7S/c1-37-30(36)40-17-39-27-23(34)10-12-32-26(27)29(35)31-13-14-38-16-24(31)33(32)25-19-7-3-2-6-18(19)22-11-15-41-28(22)21-9-5-4-8-20(21)25/h2-12,15,24-25H,13-14,16-17H2,1H3.

What are the key properties of [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

[9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 571.61 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9,12-dioxo-2-(3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 147339500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).