[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate

C191H265O40P5-2 — CID 158099918

IUPAC[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate
SMILESC=C(C)CC/C=C(\C)COC(=O)CCC(C)=O.C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OP(=O)(O)OC[C@H]([O-])[C@H]2OC(=O)C(O)=C2O)CC1(C)C.C=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.C=CC1=C(C)C(=O)C(OP(=O)([O-])OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)CC1(C)C.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)(OC)OC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C44H66O8P2.C42H61O5P.C37H46O10P.C37H48O4.C17H23O10P.C14H22O3/c1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)51-53(45,47-11)48-12)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)52-54(46,49-13)50-14;1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12;1-9-24(2)16-12-17-25(3)14-10-11-15-26(4)18-13-19-27(5)20-21-29-28(6)32(39)31(22-37(29,7)8)47-48(43,44)45-23-30(38)35-33(40)34(41)36(42)46-35;1-8-9-16-30(2)19-12-20-31(3)17-10-11-18-32(4)21-13-22-33(5)23-14-24-34(6)25-15-26-35(7)29-41-37(40)28-27-36(38)39;1-5-9-8(2)12(19)11(6-17(9,3)4)27-28(23,24)25-7-10(18)15-13(20)14(21)16(22)26-15;1-11(2)6-5-7-12(3)10-17-14(16)9-8-13(4)15/h15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;9-21,30-31,35,40-41H,1,22-23H2,2-8H3,(H,43,44);8-14,16-24,26H,1,15,25,27-29H2,2-7H3,(H,38,39);5,10-11,15,18,20-21H,1,6-7H2,2-4H3,(H,23,24);7H,1,5-6,8-10H2,2-4H3/q;;-1;;;/p-1/b16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+;14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+;11-10+,17-12+,18-13+,21-20+,24-16+,25-14+,26-15+,27-19+;11-10+,16-9+,20-12+,21-13+,23-14+,30-19+,31-17+,32-18+,33-22+,34-24+,35-26+;;12-7+/t;;30-,31?,35+;;10-,11?,15+;/m..0.0./s1
InChIKeyFPCXVISLKMXRFL-NLSMLOBRSA-M
MW3356.05 g/mol
LogP46.06
Rot. Bonds80

About [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate

[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate (PubChem CID 158099918) has the molecular formula C191H265O40P5-2 and a molecular weight of 3356.05 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate
PubChem CID158099918
Molecular FormulaC191H265O40P5-2
Molecular Weight3356.05 g/mol
Exact Mass3353.74
IUPAC Name[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate
SMILESC=C(C)CC/C=C(\C)COC(=O)CCC(C)=O.C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OP(=O)(O)OC[C@H]([O-])[C@H]2OC(=O)C(O)=C2O)CC1(C)C.C=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.C=CC1=C(C)C(=O)C(OP(=O)([O-])OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)CC1(C)C.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)(OC)OC)CC2(C)C)C(C)(C)C1
InChIInChI=1S/C44H66O8P2.C42H61O5P.C37H46O10P.C37H48O4.C17H23O10P.C14H22O3/c1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)51-53(45,47-11)48-12)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)52-54(46,49-13)50-14;1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12;1-9-24(2)16-12-17-25(3)14-10-11-15-26(4)18-13-19-27(5)20-21-29-28(6)32(39)31(22-37(29,7)8)47-48(43,44)45-23-30(38)35-33(40)34(41)36(42)46-35;1-8-9-16-30(2)19-12-20-31(3)17-10-11-18-32(4)21-13-22-33(5)23-14-24-34(6)25-15-26-35(7)29-41-37(40)28-27-36(38)39;1-5-9-8(2)12(19)11(6-17(9,3)4)27-28(23,24)25-7-10(18)15-13(20)14(21)16(22)26-15;1-11(2)6-5-7-12(3)10-17-14(16)9-8-13(4)15/h15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;9-21,30-31,35,40-41H,1,22-23H2,2-8H3,(H,43,44);8-14,16-24,26H,1,15,25,27-29H2,2-7H3,(H,38,39);5,10-11,15,18,20-21H,1,6-7H2,2-4H3,(H,23,24);7H,1,5-6,8-10H2,2-4H3/q;;-1;;;/p-1/b16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+;14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+;11-10+,17-12+,18-13+,21-20+,24-16+,25-14+,26-15+,27-19+;11-10+,16-9+,20-12+,21-13+,23-14+,30-19+,31-17+,32-18+,33-22+,34-24+,35-26+;;12-7+/t;;30-,31?,35+;;10-,11?,15+;/m..0.0./s1
InChIKeyFPCXVISLKMXRFL-NLSMLOBRSA-M
XLogP46.06
TPSA586.78 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds80
Heavy Atoms236
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003356.05
LogP ≤ 546.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Analyze [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate?
The IUPAC name of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate (CID 158099918) is [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate is C=C(C)CC/C=C(\C)COC(=O)CCC(C)=O.C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OP(=O)(O)OC[C@H]([O-])[C@H]2OC(=O)C(O)=C2O)CC1(C)C.C=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CC/C=C(\C)COC(=O)CCC(=O)O.C=CC1=C(C)C(=O)C(OP(=O)([O-])OC[C@H](O)[C@H]2OC(=O)C(O)=C2O)CC1(C)C.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(O)CC2(C)C)C(C)(C)C1.COP(=O)(OC)OC1C=C(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CC(OP(=O)(OC)OC)CC2(C)C)C(C)(C)C1.
What is the InChIKey of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate?
The InChIKey is FPCXVISLKMXRFL-NLSMLOBRSA-M. The full InChI is InChI=1S/C44H66O8P2.C42H61O5P.C37H46O10P.C37H48O4.C17H23O10P.C14H22O3/c1-33(21-17-23-35(3)25-27-41-37(5)29-39(31-43(41,7)8)51-53(45,47-11)48-12)19-15-16-20-34(2)22-18-24-36(4)26-28-42-38(6)30-40(32-44(42,9)10)52-54(46,49-13)50-14;1-31(19-15-21-33(3)23-25-39-35(5)27-37(43)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(30-42(40,9)10)47-48(44,45-11)46-12;1-9-24(2)16-12-17-25(3)14-10-11-15-26(4)18-13-19-27(5)20-21-29-28(6)32(39)31(22-37(29,7)8)47-48(43,44)45-23-30(38)35-33(40)34(41)36(42)46-35;1-8-9-16-30(2)19-12-20-31(3)17-10-11-18-32(4)21-13-22-33(5)23-14-24-34(6)25-15-26-35(7)29-41-37(40)28-27-36(38)39;1-5-9-8(2)12(19)11(6-17(9,3)4)27-28(23,24)25-7-10(18)15-13(20)14(21)16(22)26-15;1-11(2)6-5-7-12(3)10-17-14(16)9-8-13(4)15/h15-29,39-41H,30-32H2,1-14H3;13-26,28,37-38,40,43H,27,29-30H2,1-12H3;9-21,30-31,35,40-41H,1,22-23H2,2-8H3,(H,43,44);8-14,16-24,26H,1,15,25,27-29H2,2-7H3,(H,38,39);5,10-11,15,18,20-21H,1,6-7H2,2-4H3,(H,23,24);7H,1,5-6,8-10H2,2-4H3/q;;-1;;;/p-1/b16-15+,21-17+,22-18+,27-25+,28-26+,33-19+,34-20+,35-23+,36-24+;14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+;11-10+,17-12+,18-13+,21-20+,24-16+,25-14+,26-15+,27-19+;11-10+,16-9+,20-12+,21-13+,23-14+,30-19+,31-17+,32-18+,33-22+,34-24+,35-26+;;12-7+/t;;30-,31?,35+;;10-,11?,15+;/m..0.0./s1.
What are the key properties of [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate?
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate has a molecular weight of 3356.05 g/mol, XLogP of 46.06, 80 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] (4-ethenyl-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl) phosphate;(1S)-1-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-[hydroxy-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyphosphoryl]oxyethanolate;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-dimethoxyphosphoryloxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate;[(2E)-2,6-dimethylhepta-2,6-dienyl] 4-oxopentanoate;4-[(2E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethylheptacosa-2,6,8,10,12,14,16,18,20,22,24,26-dodecaenoxy]-4-oxobutanoic acid;[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] dimethyl phosphate is sourced from PubChem (CID 158099918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).