1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate

C177H242Br15N5O65 — CID 158508616

IUPAC1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)CCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)NC(=O)CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(COCC=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)Br.CCOC(=O)C(Br)CCCC(Br)C(=O)OCC(C)(COC(=O)C(Br)CCCC(Br)C(C)=O)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.COc1cc(OC(=O)C(C)(C)Br)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
InChIInChI=1S/C43H60Br3NO16.C32H41Br4NO12.C28H38Br2N2O10.C24H32BrNO9.C19H26Br2O7.C16H27BrO6.C15H18Br2O5/c1-37(2,3)31(51)58-20-42(11,21-59-32(52)38(4,5)44)26(48)15-16-41(10,35(55)57-18-17-47-29(49)27-24-13-14-25(63-24)28(27)30(47)50)19-62-36(56)43(12,22-60-33(53)39(6,7)45)23-61-34(54)40(8,9)46;1-4-45-28(41)19(34)9-6-10-21(36)30(43)48-16-32(3,15-47-29(42)20(35)8-5-7-18(33)17(2)38)31(44)46-14-13-37-26(39)24-22-11-12-23(49-22)25(24)27(37)40;1-25(2,3)22(36)39-12-28(13-40-23(37)26(4,5)29,14-41-24(38)27(6,7)30)31-17(33)10-11-32-20(34)18-15-8-9-16(42-15)19(18)21(32)35;1-22(2,3)19(29)33-11-24(6,12-34-20(30)23(4,5)25)21(31)32-10-9-26-17(27)15-13-7-8-14(35-13)16(15)18(26)28;1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-14(2,3)12(19)22-10-16(6,9-21-8-7-18)11-23-13(20)15(4,5)17;1-14(2,16)12(18)21-10-6-9(20-5)7-11(8-10)22-13(19)15(3,4)17/h13-14,24-25,27-28H,15-23H2,1-12H3;11-12,18-25H,4-10,13-16H2,1-3H3;8-9,15-16,18-19H,10-14H2,1-7H3,(H,31,33);7-8,13-16H,9-12H2,1-6H3;10-12H,6-9H2,1-5H3;7H,8-11H2,1-6H3;6-8H,1-5H3/t24?,25?,27-,28+,41?,42?;18?,19?,20?,21?,22?,23?,24-,25+,32?;15?,16?,18-,19+;13?,14?,15-,16+,24?;;;
InChIKeyHKTRNVSXHARIKZ-LDTMDZQRSA-N
MW4678.41 g/mol
LogP23.45
Rot. Bonds89

About 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate

1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate (PubChem CID 158508616) has the molecular formula C177H242Br15N5O65 and a molecular weight of 4678.41 g/mol. Its IUPAC name is 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate
PubChem CID158508616
Molecular FormulaC177H242Br15N5O65
Molecular Weight4678.41 g/mol
Exact Mass4661.35
IUPAC Name1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)CCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)NC(=O)CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(COCC=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)Br.CCOC(=O)C(Br)CCCC(Br)C(=O)OCC(C)(COC(=O)C(Br)CCCC(Br)C(C)=O)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.COc1cc(OC(=O)C(C)(C)Br)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1
InChIInChI=1S/C43H60Br3NO16.C32H41Br4NO12.C28H38Br2N2O10.C24H32BrNO9.C19H26Br2O7.C16H27BrO6.C15H18Br2O5/c1-37(2,3)31(51)58-20-42(11,21-59-32(52)38(4,5)44)26(48)15-16-41(10,35(55)57-18-17-47-29(49)27-24-13-14-25(63-24)28(27)30(47)50)19-62-36(56)43(12,22-60-33(53)39(6,7)45)23-61-34(54)40(8,9)46;1-4-45-28(41)19(34)9-6-10-21(36)30(43)48-16-32(3,15-47-29(42)20(35)8-5-7-18(33)17(2)38)31(44)46-14-13-37-26(39)24-22-11-12-23(49-22)25(24)27(37)40;1-25(2,3)22(36)39-12-28(13-40-23(37)26(4,5)29,14-41-24(38)27(6,7)30)31-17(33)10-11-32-20(34)18-15-8-9-16(42-15)19(18)21(32)35;1-22(2,3)19(29)33-11-24(6,12-34-20(30)23(4,5)25)21(31)32-10-9-26-17(27)15-13-7-8-14(35-13)16(15)18(26)28;1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-14(2,3)12(19)22-10-16(6,9-21-8-7-18)11-23-13(20)15(4,5)17;1-14(2,16)12(18)21-10-6-9(20-5)7-11(8-10)22-13(19)15(3,4)17/h13-14,24-25,27-28H,15-23H2,1-12H3;11-12,18-25H,4-10,13-16H2,1-3H3;8-9,15-16,18-19H,10-14H2,1-7H3,(H,31,33);7-8,13-16H,9-12H2,1-6H3;10-12H,6-9H2,1-5H3;7H,8-11H2,1-6H3;6-8H,1-5H3/t24?,25?,27-,28+,41?,42?;18?,19?,20?,21?,22?,23?,24-,25+,32?;15?,16?,18-,19+;13?,14?,15-,16+,24?;;;
InChIKeyHKTRNVSXHARIKZ-LDTMDZQRSA-N
XLogP23.45
TPSA891.50 Ų
H-Bond Donors1
H-Bond Acceptors65
Rotatable Bonds89
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004678.41
LogP ≤ 523.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1065

Analyze 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate?
The IUPAC name of 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate (CID 158508616) is 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)CCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)NC(=O)CCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.CC(COCC=O)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)Br.CCOC(=O)C(Br)CCCC(Br)C(=O)OCC(C)(COC(=O)C(Br)CCCC(Br)C(C)=O)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.COc1cc(OC(=O)C(C)(C)Br)cc(OC(=O)C(C)(C)Br)c1.COc1cc(OCCOC(=O)C(C)(C)Br)cc(OCCOC(=O)C(C)(C)Br)c1.
What is the InChIKey of 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate?
The InChIKey is HKTRNVSXHARIKZ-LDTMDZQRSA-N. The full InChI is InChI=1S/C43H60Br3NO16.C32H41Br4NO12.C28H38Br2N2O10.C24H32BrNO9.C19H26Br2O7.C16H27BrO6.C15H18Br2O5/c1-37(2,3)31(51)58-20-42(11,21-59-32(52)38(4,5)44)26(48)15-16-41(10,35(55)57-18-17-47-29(49)27-24-13-14-25(63-24)28(27)30(47)50)19-62-36(56)43(12,22-60-33(53)39(6,7)45)23-61-34(54)40(8,9)46;1-4-45-28(41)19(34)9-6-10-21(36)30(43)48-16-32(3,15-47-29(42)20(35)8-5-7-18(33)17(2)38)31(44)46-14-13-37-26(39)24-22-11-12-23(49-22)25(24)27(37)40;1-25(2,3)22(36)39-12-28(13-40-23(37)26(4,5)29,14-41-24(38)27(6,7)30)31-17(33)10-11-32-20(34)18-15-8-9-16(42-15)19(18)21(32)35;1-22(2,3)19(29)33-11-24(6,12-34-20(30)23(4,5)25)21(31)32-10-9-26-17(27)15-13-7-8-14(35-13)16(15)18(26)28;1-18(2,20)16(22)27-8-6-25-14-10-13(24-5)11-15(12-14)26-7-9-28-17(23)19(3,4)21;1-14(2,3)12(19)22-10-16(6,9-21-8-7-18)11-23-13(20)15(4,5)17;1-14(2,16)12(18)21-10-6-9(20-5)7-11(8-10)22-13(19)15(3,4)17/h13-14,24-25,27-28H,15-23H2,1-12H3;11-12,18-25H,4-10,13-16H2,1-3H3;8-9,15-16,18-19H,10-14H2,1-7H3,(H,31,33);7-8,13-16H,9-12H2,1-6H3;10-12H,6-9H2,1-5H3;7H,8-11H2,1-6H3;6-8H,1-5H3/t24?,25?,27-,28+,41?,42?;18?,19?,20?,21?,22?,23?,24-,25+,32?;15?,16?,18-,19+;13?,14?,15-,16+,24?;;;.
What are the key properties of 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate?
1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate has a molecular weight of 4678.41 g/mol, XLogP of 23.45, 89 rotatable bonds, 1 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[(2,6-dibromo-7-oxooctanoyl)oxymethyl]-2-methyl-3-oxopropyl] 7-O-ethyl 2,6-dibromoheptanedioate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-6-[(2-bromo-2-methylpropanoyl)oxymethyl]-7-(2,2-dimethylpropanoyloxy)-2,6-dimethyl-5-oxoheptanoate;2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-(2,2-dimethylpropanoyloxy)-2-methylpropanoate;[2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propanoylamino]-3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]propyl] 2,2-dimethylpropanoate;2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methoxyphenoxy]ethyl 2-bromo-2-methylpropanoate;[3-(2-bromo-2-methylpropanoyl)oxy-5-methoxyphenyl] 2-bromo-2-methylpropanoate;[2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methyl-3-(2-oxoethoxy)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158508616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).