4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)

C258H336N20O82S11+2 — CID 159768829

IUPAC4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](CC(=O)NCCC)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)[C@H](CC(=O)NCC)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C97H123N7O21S.C83H109N7O16S.C75H102N6O18S2.3CO2.7O3S/c1-6-7-24-57-103-80-38-22-20-36-74(80)96(2,3)84(103)52-44-68-33-27-34-69(45-53-85-97(4,5)75-37-21-23-39-81(75)104(85)58-25-26-59-126(122,123)124)90(68)125-73-48-42-67(43-49-73)62-79(94(119)120)101-91(115)70(46-54-88(111)112)63-82(106)76(51-55-89(113)114)100-92(116)71(60-65-29-14-12-15-30-65)64-83(107)78(61-66-31-16-13-17-32-66)99-86(108)40-19-11-9-8-10-18-35-72(105)47-50-77(93(117)118)102-95(121)98-56-28-41-87(109)110;1-7-9-23-50-89-69-35-21-19-33-64(69)82(3,4)72(89)47-41-59-30-26-31-60(42-48-73-83(5,6)65-34-20-22-36-70(65)90(73)51-24-25-52-107(103,104)105)77(59)106-63-44-39-58(40-45-63)54-68(80(100)101)87-78(97)61(56-75(94)84-8-2)55-71(92)67(53-57-28-15-14-16-29-57)86-74(93)37-18-13-11-10-12-17-32-62(91)43-46-66(79(98)99)88-81(102)85-49-27-38-76(95)96;1-7-9-18-44-81-63-39-37-57(101(96,97)98)49-59(63)75(5,6)66(81)41-33-53-24-21-23-52(32-40-65-74(3,4)58-26-16-17-27-62(58)80(65)45-19-20-46-100(93,94)95)70(53)99-56-35-30-51(31-36-56)47-54(71(88)89)48-64(83)61(50-68(85)76-42-8-2)78-67(84)28-15-13-11-10-12-14-25-55(82)34-38-60(72(90)91)79-73(92)77-43-22-29-69(86)87;3*2-1-3;7*1-4(2)3/h12-17,20-23,29-32,36-39,42-45,48-49,52-53,70-71,76-79H,6-11,18-19,24-28,33-35,40-41,46-47,50-51,54-64H2,1-5H3,(H10-,98,99,100,101,102,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);14-16,19-22,28-29,33-36,39-42,44-45,47-48,61,66-68H,7-13,17-18,23-27,30-32,37-38,43,46,49-56H2,1-6H3,(H8-,84,85,86,87,88,93,94,95,96,97,98,99,100,101,102,103,104,105);16-17,26-27,30-33,35-37,39-41,49,54,60-61H,7-15,18-25,28-29,34,38,42-48,50H2,1-6H3,(H8-,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98);;;;;;;;;;/p+2/t70-,71-,76+,77+,78+,79+;61-,66-,67-,68-;54-,60+,61+;;;;;;;;;;/m101........../s1
InChIKeyNFVUEIYOORYTGE-BDDCIQNJSA-P
MW5382.32 g/mol
LogP29.19
Rot. Bonds146

About 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)

4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide) (PubChem CID 159768829) has the molecular formula C258H336N20O82S11+2 and a molecular weight of 5382.32 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide).

Molecular Properties

Compound Name4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)
PubChem CID159768829
Molecular FormulaC258H336N20O82S11+2
Molecular Weight5382.32 g/mol
Exact Mass5377.97
IUPAC Name4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](CC(=O)NCCC)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)[C@H](CC(=O)NCC)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C97H123N7O21S.C83H109N7O16S.C75H102N6O18S2.3CO2.7O3S/c1-6-7-24-57-103-80-38-22-20-36-74(80)96(2,3)84(103)52-44-68-33-27-34-69(45-53-85-97(4,5)75-37-21-23-39-81(75)104(85)58-25-26-59-126(122,123)124)90(68)125-73-48-42-67(43-49-73)62-79(94(119)120)101-91(115)70(46-54-88(111)112)63-82(106)76(51-55-89(113)114)100-92(116)71(60-65-29-14-12-15-30-65)64-83(107)78(61-66-31-16-13-17-32-66)99-86(108)40-19-11-9-8-10-18-35-72(105)47-50-77(93(117)118)102-95(121)98-56-28-41-87(109)110;1-7-9-23-50-89-69-35-21-19-33-64(69)82(3,4)72(89)47-41-59-30-26-31-60(42-48-73-83(5,6)65-34-20-22-36-70(65)90(73)51-24-25-52-107(103,104)105)77(59)106-63-44-39-58(40-45-63)54-68(80(100)101)87-78(97)61(56-75(94)84-8-2)55-71(92)67(53-57-28-15-14-16-29-57)86-74(93)37-18-13-11-10-12-17-32-62(91)43-46-66(79(98)99)88-81(102)85-49-27-38-76(95)96;1-7-9-18-44-81-63-39-37-57(101(96,97)98)49-59(63)75(5,6)66(81)41-33-53-24-21-23-52(32-40-65-74(3,4)58-26-16-17-27-62(58)80(65)45-19-20-46-100(93,94)95)70(53)99-56-35-30-51(31-36-56)47-54(71(88)89)48-64(83)61(50-68(85)76-42-8-2)78-67(84)28-15-13-11-10-12-14-25-55(82)34-38-60(72(90)91)79-73(92)77-43-22-29-69(86)87;3*2-1-3;7*1-4(2)3/h12-17,20-23,29-32,36-39,42-45,48-49,52-53,70-71,76-79H,6-11,18-19,24-28,33-35,40-41,46-47,50-51,54-64H2,1-5H3,(H10-,98,99,100,101,102,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);14-16,19-22,28-29,33-36,39-42,44-45,47-48,61,66-68H,7-13,17-18,23-27,30-32,37-38,43,46,49-56H2,1-6H3,(H8-,84,85,86,87,88,93,94,95,96,97,98,99,100,101,102,103,104,105);16-17,26-27,30-33,35-37,39-41,49,54,60-61H,7-15,18-25,28-29,34,38,42-48,50H2,1-6H3,(H8-,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98);;;;;;;;;;/p+2/t70-,71-,76+,77+,78+,79+;61-,66-,67-,68-;54-,60+,61+;;;;;;;;;;/m101........../s1
InChIKeyNFVUEIYOORYTGE-BDDCIQNJSA-P
XLogP29.19
TPSA1613.62 Ų
H-Bond Donors28
H-Bond Acceptors71
Rotatable Bonds146
Heavy Atoms371
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005382.32
LogP ≤ 529.19
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1071

Analyze 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide) with MolForge

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Related Compounds

carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(11S)-11-carboxy-11-(ethylcarbamoylamino)-8-oxoundecanoyl]amino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
CID 176546135
(2S)-10-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,10-dioxodecanoic acid
CID 157438077
4-[2-[2-[2-[(2S)-2-[[(2R,5S)-2-benzyl-5-[[(13R)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxyethyl]sulfanyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;carbon dioxide
CID 176539134
4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R)-2-benzyl-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-dimethylazaniumyl]ethyl-dimethylazaniumyl]-4-oxohexanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R)-2-benzyl-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-4-oxohexanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[[(2R,5S)-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenyl-2-[4-(trimethylazaniumyl)butyl]hexanoyl]amino]ethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tetrakis(sulfur trioxide)
CID 176543033
(2S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
CID 158759032
(2S)-14-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
CID 157197369
(4S)-8-[2-[3-[[(2S,5R)-5-carboxy-6-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]ethoxy]-4-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid
CID 158459085
carbon dioxide;(2S)-14-[[(2S,5R)-5-carboxy-6-[4-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-6-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-3-oxo-1-phenylhexan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;sulfur trioxide;iodide
CID 176516928
(2S)-14-[[(4S,7R)-7-[[(4S,7R)-7-carboxy-1-(diaminomethylideneamino)-8-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]-5-oxooctan-4-yl]carbamoyl]-1,10-bis(diaminomethylideneamino)-5-oxodecan-4-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid
CID 161347854
(2R,7S)-7-(3-carboxypropylcarbamoylamino)-2-[[4-[2-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]-4-oxooctanedioic acid
CID 158159072
carbon dioxide;4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[[(13S)-13-carboxy-10-oxo-13-(propan-2-ylcarbamoylamino)tridecanoyl]amino]-6-(1H-imidazol-5-yl)-4-oxohexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;tris(sulfur trioxide)
CID 176538048
bis(carbon dioxide);4-[2-[2-[2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;(2S)-8-[3-[[(2S,5R)-5-carboxy-6-(4-hydroxyphenyl)-3-oxo-1-phenylhexan-2-yl]amino]-3-oxopropoxy]-2-(3-carboxypropylcarbamoylamino)-5-oxooctanoic acid;(4-ethoxyphenyl)methyl (2S)-2-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;bis(sulfur trioxide)
CID 176526349

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)?
The IUPAC name of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide) (CID 159768829) is 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide).
What is the SMILES notation for 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)?
The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide) is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](CC(=O)[C@H](CC(=O)NCCC)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc2)C(C)(C)c2ccccc21.CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)[C@H](CC(=O)NCC)CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.O=C=O.O=C=O.O=C=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)?
The InChIKey is NFVUEIYOORYTGE-BDDCIQNJSA-P. The full InChI is InChI=1S/C97H123N7O21S.C83H109N7O16S.C75H102N6O18S2.3CO2.7O3S/c1-6-7-24-57-103-80-38-22-20-36-74(80)96(2,3)84(103)52-44-68-33-27-34-69(45-53-85-97(4,5)75-37-21-23-39-81(75)104(85)58-25-26-59-126(122,123)124)90(68)125-73-48-42-67(43-49-73)62-79(94(119)120)101-91(115)70(46-54-88(111)112)63-82(106)76(51-55-89(113)114)100-92(116)71(60-65-29-14-12-15-30-65)64-83(107)78(61-66-31-16-13-17-32-66)99-86(108)40-19-11-9-8-10-18-35-72(105)47-50-77(93(117)118)102-95(121)98-56-28-41-87(109)110;1-7-9-23-50-89-69-35-21-19-33-64(69)82(3,4)72(89)47-41-59-30-26-31-60(42-48-73-83(5,6)65-34-20-22-36-70(65)90(73)51-24-25-52-107(103,104)105)77(59)106-63-44-39-58(40-45-63)54-68(80(100)101)87-78(97)61(56-75(94)84-8-2)55-71(92)67(53-57-28-15-14-16-29-57)86-74(93)37-18-13-11-10-12-17-32-62(91)43-46-66(79(98)99)88-81(102)85-49-27-38-76(95)96;1-7-9-18-44-81-63-39-37-57(101(96,97)98)49-59(63)75(5,6)66(81)41-33-53-24-21-23-52(32-40-65-74(3,4)58-26-16-17-27-62(58)80(65)45-19-20-46-100(93,94)95)70(53)99-56-35-30-51(31-36-56)47-54(71(88)89)48-64(83)61(50-68(85)76-42-8-2)78-67(84)28-15-13-11-10-12-14-25-55(82)34-38-60(72(90)91)79-73(92)77-43-22-29-69(86)87;3*2-1-3;7*1-4(2)3/h12-17,20-23,29-32,36-39,42-45,48-49,52-53,70-71,76-79H,6-11,18-19,24-28,33-35,40-41,46-47,50-51,54-64H2,1-5H3,(H10-,98,99,100,101,102,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124);14-16,19-22,28-29,33-36,39-42,44-45,47-48,61,66-68H,7-13,17-18,23-27,30-32,37-38,43,46,49-56H2,1-6H3,(H8-,84,85,86,87,88,93,94,95,96,97,98,99,100,101,102,103,104,105);16-17,26-27,30-33,35-37,39-41,49,54,60-61H,7-15,18-25,28-29,34,38,42-48,50H2,1-6H3,(H8-,76,77,78,79,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98);;;;;;;;;;/p+2/t70-,71-,76+,77+,78+,79+;61-,66-,67-,68-;54-,60+,61+;;;;;;;;;;/m101........../s1.
What are the key properties of 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide)?
4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide) has a molecular weight of 5382.32 g/mol, XLogP of 29.19, 146 rotatable bonds, 28 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);(2S)-14-[[(2S,5S)-5-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-(ethylamino)-3,7-dioxo-1-phenylheptan-2-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;(2S)-14-[[(3S,6R)-6-carboxy-7-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-pentyl-5-sulfoindol-2-ylidene)ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxyphenyl]-1,4-dioxo-1-(propylamino)heptan-3-yl]amino]-2-(3-carboxypropylcarbamoylamino)-5,14-dioxotetradecanoic acid;heptakis(sulfur trioxide) is sourced from PubChem (CID 159768829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).