ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate

C52H56N2O26 — CID 162139531

IUPACethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate
SMILESCCOC(=O)COc1c2c(cc3c1C(=O)N(CC(=O)OCC)[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2.CCOC(=O)COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2
InChIInChI=1S/C28H31NO14.C24H25NO12/c1-6-36-20(33)10-29-23-17(9-19(41-13(3)30)25(42-14(4)31)27(23)43-15(5)32)16-8-18-24(40-12-39-18)26(22(16)28(29)35)38-11-21(34)37-7-2;1-5-31-17(29)8-32-22-18-13(6-15-20(22)34-9-33-15)14-7-16(35-10(2)26)21(36-11(3)27)23(37-12(4)28)19(14)25-24(18)30/h8-9,19,23,25,27H,6-7,10-12H2,1-5H3;6-7,16,19,21,23H,5,8-9H2,1-4H3,(H,25,30)/t19-,23+,25+,27-;16-,19+,21+,23-/m00/s1
InChIKeyZJSZAFJJOMMZEL-CGEIKEAISA-N
MW1125.01 g/mol
LogP1.60
Rot. Bonds17

About ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate

ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate (PubChem CID 162139531) has the molecular formula C52H56N2O26 and a molecular weight of 1125.01 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate
PubChem CID162139531
Molecular FormulaC52H56N2O26
Molecular Weight1125.01 g/mol
Exact Mass1124.31
IUPAC Nameethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate
SMILESCCOC(=O)COc1c2c(cc3c1C(=O)N(CC(=O)OCC)[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2.CCOC(=O)COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2
InChIInChI=1S/C28H31NO14.C24H25NO12/c1-6-36-20(33)10-29-23-17(9-19(41-13(3)30)25(42-14(4)31)27(23)43-15(5)32)16-8-18-24(40-12-39-18)26(22(16)28(29)35)38-11-21(34)37-7-2;1-5-31-17(29)8-32-22-18-13(6-15-20(22)34-9-33-15)14-7-16(35-10(2)26)21(36-11(3)27)23(37-12(4)28)19(14)25-24(18)30/h8-9,19,23,25,27H,6-7,10-12H2,1-5H3;6-7,16,19,21,23H,5,8-9H2,1-4H3,(H,25,30)/t19-,23+,25+,27-;16-,19+,21+,23-/m00/s1
InChIKeyZJSZAFJJOMMZEL-CGEIKEAISA-N
XLogP1.60
TPSA341.49 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.01
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[(3R,4S,4aR)-3,4-diacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate
CID 143654989
[(2S,3R,4S)-3,4,7-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 164831475
[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
CID 11049928
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 71231908
(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 25224087
[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 15086290
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 25223780
[(2S,3R,4S,4aR)-2,3-diacetyloxy-7-hydroxy-6-oxo-1-phenyl-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate
CID 24956563
[(3aR,4S,7S,7aS)-6-[6-(diethylcarbamoyl)-7-methoxy-1,3-benzodioxol-5-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 11465713
(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 24888046
2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one;2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 158914669
[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 44550407

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate?
The IUPAC name of ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate (CID 162139531) is ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate is CCOC(=O)COc1c2c(cc3c1C(=O)N(CC(=O)OCC)[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2.CCOC(=O)COc1c2c(cc3c1C(=O)N[C@@H]1C3=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O)OCO2.
What is the InChIKey of ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate?
The InChIKey is ZJSZAFJJOMMZEL-CGEIKEAISA-N. The full InChI is InChI=1S/C28H31NO14.C24H25NO12/c1-6-36-20(33)10-29-23-17(9-19(41-13(3)30)25(42-14(4)31)27(23)43-15(5)32)16-8-18-24(40-12-39-18)26(22(16)28(29)35)38-11-21(34)37-7-2;1-5-31-17(29)8-32-22-18-13(6-15-20(22)34-9-33-15)14-7-16(35-10(2)26)21(36-11(3)27)23(37-12(4)28)19(14)25-24(18)30/h8-9,19,23,25,27H,6-7,10-12H2,1-5H3;6-7,16,19,21,23H,5,8-9H2,1-4H3,(H,25,30)/t19-,23+,25+,27-;16-,19+,21+,23-/m00/s1.
What are the key properties of ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate?
ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate has a molecular weight of 1125.01 g/mol, XLogP of 1.60, 17 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-7-(2-ethoxy-2-oxoethoxy)-6-oxo-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-5-yl]acetate;ethyl 2-[[(2S,3R,4S,4aR)-2,3,4-triacetyloxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]acetate is sourced from PubChem (CID 162139531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).