[6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

C46H36F2N2O10 — CID 123303895

IUPAC[6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3ccc(C(=O)NCCNC(=O)COC4Cc5ccccc5C(C)=Cc5ccccc54)cc31)c1cc(F)c(OC(C)=O)cc1O2
InChIInChI=1S/C46H36F2N2O10/c1-24-16-27-8-5-7-11-31(27)38(18-28-9-4-6-10-30(24)28)56-23-43(53)49-14-15-50-44(54)29-12-13-32-33(17-29)46(60-45(32)55)34-19-36(47)41(57-25(2)51)21-39(34)59-40-22-42(58-26(3)52)37(48)20-35(40)46/h4-13,16-17,19-22,38H,14-15,18,23H2,1-3H3,(H,49,53)(H,50,54)
InChIKeyBIZDIHWNHZWWSA-UHFFFAOYSA-N
MW814.79 g/mol
LogP7.10
Rot. Bonds9

About [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate

[6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (PubChem CID 123303895) has the molecular formula C46H36F2N2O10 and a molecular weight of 814.79 g/mol. Its IUPAC name is [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.

Molecular Properties

Compound Name[6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
PubChem CID123303895
Molecular FormulaC46H36F2N2O10
Molecular Weight814.79 g/mol
Exact Mass814.23
IUPAC Name[6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3ccc(C(=O)NCCNC(=O)COC4Cc5ccccc5C(C)=Cc5ccccc54)cc31)c1cc(F)c(OC(C)=O)cc1O2
InChIInChI=1S/C46H36F2N2O10/c1-24-16-27-8-5-7-11-31(27)38(18-28-9-4-6-10-30(24)28)56-23-43(53)49-14-15-50-44(54)29-12-13-32-33(17-29)46(60-45(32)55)34-19-36(47)41(57-25(2)51)21-39(34)59-40-22-42(58-26(3)52)37(48)20-35(40)46/h4-13,16-17,19-22,38H,14-15,18,23H2,1-3H3,(H,49,53)(H,50,54)
InChIKeyBIZDIHWNHZWWSA-UHFFFAOYSA-N
XLogP7.10
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.79
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The IUPAC name of [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate (CID 123303895) is [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate.
What is the SMILES notation for [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The canonical SMILES for [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is CC(=O)Oc1cc2c(cc1F)C1(OC(=O)c3ccc(C(=O)NCCNC(=O)COC4Cc5ccccc5C(C)=Cc5ccccc54)cc31)c1cc(F)c(OC(C)=O)cc1O2.
What is the InChIKey of [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
The InChIKey is BIZDIHWNHZWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36F2N2O10/c1-24-16-27-8-5-7-11-31(27)38(18-28-9-4-6-10-30(24)28)56-23-43(53)49-14-15-50-44(54)29-12-13-32-33(17-29)46(60-45(32)55)34-19-36(47)41(57-25(2)51)21-39(34)59-40-22-42(58-26(3)52)37(48)20-35(40)46/h4-13,16-17,19-22,38H,14-15,18,23H2,1-3H3,(H,49,53)(H,50,54).
What are the key properties of [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate?
[6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate has a molecular weight of 814.79 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-acetyloxy-2',7'-difluoro-6-[2-[[2-[(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl)oxy]acetyl]amino]ethylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate is sourced from PubChem (CID 123303895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).