[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C30H31N3O7S — CID 138482154

IUPAC[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3cccc(c3)CCCCSc3cccc1c3)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H31N3O7S/c1-37-30(36)40-19-39-28-24(34)11-12-32-27(28)29(35)31-13-14-38-18-25(31)33(32)26-21-8-4-7-20(16-21)6-2-3-15-41-23-10-5-9-22(26)17-23/h4-5,7-12,16-17,25-26H,2-3,6,13-15,18-19H2,1H3/t25-,26+/m1/s1
InChIKeyROJIAHAJRIIDLI-FTJBHMTQSA-N
MW577.66 g/mol
LogP3.94
Rot. Bonds4

About [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 138482154) has the molecular formula C30H31N3O7S and a molecular weight of 577.66 g/mol. Its IUPAC name is [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID138482154
Molecular FormulaC30H31N3O7S
Molecular Weight577.66 g/mol
Exact Mass577.19
IUPAC Name[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N([C@H]1c3cccc(c3)CCCCSc3cccc1c3)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H31N3O7S/c1-37-30(36)40-19-39-28-24(34)11-12-32-27(28)29(35)31-13-14-38-18-25(31)33(32)26-21-8-4-7-20(16-21)6-2-3-15-41-23-10-5-9-22(26)17-23/h4-5,7-12,16-17,25-26H,2-3,6,13-15,18-19H2,1H3/t25-,26+/m1/s1
InChIKeyROJIAHAJRIIDLI-FTJBHMTQSA-N
XLogP3.94
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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 [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 138482154) is [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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 [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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 [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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([C@H]1c3cccc(c3)CCCCSc3cccc1c3)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is ROJIAHAJRIIDLI-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H31N3O7S/c1-37-30(36)40-19-39-28-24(34)11-12-32-27(28)29(35)31-13-14-38-18-25(31)33(32)26-21-8-4-7-20(16-21)6-2-3-15-41-23-10-5-9-22(26)17-23/h4-5,7-12,16-17,25-26H,2-3,6,13-15,18-19H2,1H3/t25-,26+/m1/s1.
What are the key properties of [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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 577.66 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-9,12-dioxo-2-[(2S)-8-thiatricyclo[11.3.1.13,7]octadeca-1(16),3(18),4,6,13(17),14-hexaen-2-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 138482154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).