[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane

C71H57N6O13P — CID 158605711

IUPAC[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O=C(O)CON=C1c2ccccc2-c2ccccc21.[3H]CP
InChIInChI=1S/C35H25N3O6.C20H16N2O4.C15H11NO3.CH5P/c1-2-35(44-30(39)19-43-37-32-24-12-6-4-10-22(24)23-11-5-7-13-25(23)32)27-16-29-31-21(15-20-9-3-8-14-28(20)36-31)17-38(29)33(40)26(27)18-42-34(35)41;1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;1-2/h3-16H,2,17-19H2,1H3;3-8,25H,2,9-10H2,1H3;1-8H,9H2,(H,17,18);2H2,1H3/t35-;20-;;/m00../s1/i;;;1T
InChIKeyHWERJAQXUCAXTN-KEINJAKLSA-N
MW1235.25 g/mol
LogP10.17
Rot. Bonds9

About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane (PubChem CID 158605711) has the molecular formula C71H57N6O13P and a molecular weight of 1235.25 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane.

Molecular Properties

Compound Name[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane
PubChem CID158605711
Molecular FormulaC71H57N6O13P
Molecular Weight1235.25 g/mol
Exact Mass1234.38
IUPAC Name[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O=C(O)CON=C1c2ccccc2-c2ccccc21.[3H]CP
InChIInChI=1S/C35H25N3O6.C20H16N2O4.C15H11NO3.CH5P/c1-2-35(44-30(39)19-43-37-32-24-12-6-4-10-22(24)23-11-5-7-13-25(23)32)27-16-29-31-21(15-20-9-3-8-14-28(20)36-31)17-38(29)33(40)26(27)18-42-34(35)41;1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;1-2/h3-16H,2,17-19H2,1H3;3-8,25H,2,9-10H2,1H3;1-8H,9H2,(H,17,18);2H2,1H3/t35-;20-;;/m00../s1/i;;;1T
InChIKeyHWERJAQXUCAXTN-KEINJAKLSA-N
XLogP10.17
TPSA249.39 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.25
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane with MolForge

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Related Compounds

[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;[(19S)-19-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyloxy]-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxypropanoate
CID 161075623
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;propanoic acid
CID 67096558
3-(2,5-dioxopyrrol-1-yl)propanoic acid;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 157089604
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-bromobutanoate
CID 16662974
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) butanedioate
CID 175355301
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-acetamidoacetate
CID 11719289
2-azidoethyl 2-[2-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetate
CID 59492116
(19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) (2S)-2-aminopropanoate
CID 174382040
19-[(Z)-but-2-en-2-yl]oxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 155711087
(19S)-19-aminooxy-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 70322366

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane?
The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane (CID 158605711) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane.
What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane?
The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.CC[C@@]1(OC(=O)CON=C2c3ccccc3-c3ccccc32)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.O=C(O)CON=C1c2ccccc2-c2ccccc21.[3H]CP.
What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane?
The InChIKey is HWERJAQXUCAXTN-KEINJAKLSA-N. The full InChI is InChI=1S/C35H25N3O6.C20H16N2O4.C15H11NO3.CH5P/c1-2-35(44-30(39)19-43-37-32-24-12-6-4-10-22(24)23-11-5-7-13-25(23)32)27-16-29-31-21(15-20-9-3-8-14-28(20)36-31)17-38(29)33(40)26(27)18-42-34(35)41;1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24;17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15;1-2/h3-16H,2,17-19H2,1H3;3-8,25H,2,9-10H2,1H3;1-8H,9H2,(H,17,18);2H2,1H3/t35-;20-;;/m00../s1/i;;;1T.
What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane?
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane has a molecular weight of 1235.25 g/mol, XLogP of 10.17, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-(fluoren-9-ylideneamino)oxyacetate;(19S)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;2-(fluoren-9-ylideneamino)oxyacetic acid;tritiomethylphosphane is sourced from PubChem (CID 158605711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).