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)

C246H328N21O70S10+3 — CID 176543033

IUPAC4-[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)
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CCN(C)CCN(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CC[N+](C)(C)CC[N+](C)(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.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
InChIInChI=1S/C85H115N7O18S2.C80H107N7O17S2.C78H103N7O17S2.3CO2.4O3S/c1-84(2)67-35-17-19-37-72(67)90(52-22-25-55-111(104,105)106)75(84)49-43-62-32-27-33-63(44-50-76-85(3,4)68-36-18-20-38-73(68)91(76)53-23-26-56-112(107,108)109)79(62)110-66-46-41-61(42-47-66)58-71(82(101)102)88-80(98)64(31-21-24-54-92(5,6)7)59-74(94)70(57-60-29-13-12-14-30-60)87-77(95)39-16-11-9-8-10-15-34-65(93)45-48-69(81(99)100)89-83(103)86-51-28-40-78(96)97;1-56-30-39-70-66(52-56)80(4,5)72(85(70)45-16-18-51-106(101,102)103)41-34-60-25-19-24-59(33-40-71-79(2,3)65-27-13-14-28-69(65)84(71)44-15-17-50-105(98,99)100)74(60)104-64-36-31-58(32-37-64)54-68(77(95)96)82-75(92)61(53-57-22-11-10-12-23-57)55-63(89)42-47-87(8,9)49-48-86(6,7)46-21-26-62(88)35-38-67(76(93)94)83-78(97)81-43-20-29-73(90)91;1-54-28-37-68-64(50-54)78(4,5)70(85(68)44-14-16-49-104(99,100)101)39-32-58-23-17-22-57(31-38-69-77(2,3)63-25-11-12-26-67(63)84(69)43-13-15-48-103(96,97)98)72(58)102-62-34-29-56(30-35-62)52-66(75(93)94)80-73(90)59(51-55-20-9-8-10-21-55)53-61(87)40-45-83(7)47-46-82(6)42-19-24-60(86)33-36-65(74(91)92)81-76(95)79-41-18-27-71(88)89;3*2-1-3;4*1-4(2)3/h12-14,17-20,29-30,35-38,41-44,46-47,49-50,64,69-71H,8-11,15-16,21-28,31-34,39-40,45,48,51-59H2,1-7H3,(H7-2,86,87,88,89,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109);10-14,22-23,27-28,30-34,36-37,39-41,52,61,67-68H,15-21,24-26,29,35,38,42-51,53-55H2,1-9H3,(H5-3,81,82,83,90,91,92,93,94,95,96,97,98,99,100,101,102,103);8-12,20-21,25-26,28-32,34-35,37-39,50,59,65-66H,13-19,22-24,27,33,36,40-49,51-53H2,1-7H3,(H7-,79,80,81,88,89,90,91,92,93,94,95,96,97,98,99,100,101);;;;;;;/p+3/t64-,69+,70+,71+;61-,67+,68+;59-,65+,66+;;;;;;;/m111......./s1
InChIKeyVSMFRRZPLDLZFH-VMFBEBBBSA-Q
MW5020.08 g/mol
LogP26.59
Rot. Bonds135

About 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)

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) (PubChem CID 176543033) has the molecular formula C246H328N21O70S10+3 and a molecular weight of 5020.08 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-[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)
PubChem CID176543033
Molecular FormulaC246H328N21O70S10+3
Molecular Weight5020.08 g/mol
Exact Mass5015.99
IUPAC Name4-[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)
SMILESCC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CCN(C)CCN(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CC[N+](C)(C)CC[N+](C)(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.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
InChIInChI=1S/C85H115N7O18S2.C80H107N7O17S2.C78H103N7O17S2.3CO2.4O3S/c1-84(2)67-35-17-19-37-72(67)90(52-22-25-55-111(104,105)106)75(84)49-43-62-32-27-33-63(44-50-76-85(3,4)68-36-18-20-38-73(68)91(76)53-23-26-56-112(107,108)109)79(62)110-66-46-41-61(42-47-66)58-71(82(101)102)88-80(98)64(31-21-24-54-92(5,6)7)59-74(94)70(57-60-29-13-12-14-30-60)87-77(95)39-16-11-9-8-10-15-34-65(93)45-48-69(81(99)100)89-83(103)86-51-28-40-78(96)97;1-56-30-39-70-66(52-56)80(4,5)72(85(70)45-16-18-51-106(101,102)103)41-34-60-25-19-24-59(33-40-71-79(2,3)65-27-13-14-28-69(65)84(71)44-15-17-50-105(98,99)100)74(60)104-64-36-31-58(32-37-64)54-68(77(95)96)82-75(92)61(53-57-22-11-10-12-23-57)55-63(89)42-47-87(8,9)49-48-86(6,7)46-21-26-62(88)35-38-67(76(93)94)83-78(97)81-43-20-29-73(90)91;1-54-28-37-68-64(50-54)78(4,5)70(85(68)44-14-16-49-104(99,100)101)39-32-58-23-17-22-57(31-38-69-77(2,3)63-25-11-12-26-67(63)84(69)43-13-15-48-103(96,97)98)72(58)102-62-34-29-56(30-35-62)52-66(75(93)94)80-73(90)59(51-55-20-9-8-10-21-55)53-61(87)40-45-83(7)47-46-82(6)42-19-24-60(86)33-36-65(74(91)92)81-76(95)79-41-18-27-71(88)89;3*2-1-3;4*1-4(2)3/h12-14,17-20,29-30,35-38,41-44,46-47,49-50,64,69-71H,8-11,15-16,21-28,31-34,39-40,45,48,51-59H2,1-7H3,(H7-2,86,87,88,89,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109);10-14,22-23,27-28,30-34,36-37,39-41,52,61,67-68H,15-21,24-26,29,35,38,42-51,53-55H2,1-9H3,(H5-3,81,82,83,90,91,92,93,94,95,96,97,98,99,100,101,102,103);8-12,20-21,25-26,28-32,34-35,37-39,50,59,65-66H,13-19,22-24,27,33,36,40-49,51-53H2,1-7H3,(H7-,79,80,81,88,89,90,91,92,93,94,95,96,97,98,99,100,101);;;;;;;/p+3/t64-,69+,70+,71+;61-,67+,68+;59-,65+,66+;;;;;;;/m111......./s1
InChIKeyVSMFRRZPLDLZFH-VMFBEBBBSA-Q
XLogP26.59
TPSA1372.80 Ų
H-Bond Donors22
H-Bond Acceptors63
Rotatable Bonds135
Heavy Atoms347
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005020.08
LogP ≤ 526.59
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1063

Analyze 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) with MolForge

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Related Compounds

carbon dioxide;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-carboxy-2-[[(2R)-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-2-(1H-imidazol-5-ylmethyl)-4-oxohexanoyl]amino]ethyl]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;sulfur trioxide
CID 176539130
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
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
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
(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
(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
[(5R,8S)-8-[[(9S)-9-carboxy-9-(3-carboxypropylcarbamoylamino)-6-oxononanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)-3a,7a-dihydroindol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]carbamoyl]-7-oxo-9-phenylnonyl]-trimethylazanium
CID 165096603
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
(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-[[(2S,5R)-5-carboxy-6-[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]-3-oxo-1-phenylhexan-2-yl]amino]-5,14-dioxo-2-(propan-2-ylcarbamoylamino)tetradecanoic acid
CID 162072556
(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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)[C@H](CCCC[N+](C)(C)C)CC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCCCCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CCN(C)CCN(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.Cc1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C1Oc1ccc(C[C@H](NC(=O)[C@@H](CC(=O)CC[N+](C)(C)CC[N+](C)(C)CCCC(=O)CC[C@H](NC(=O)NCCCC(=O)O)C(=O)O)Cc3ccccc3)C(=O)O)cc1)N2CCCCS(=O)(=O)O.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.
What is the InChIKey of 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)?
The InChIKey is VSMFRRZPLDLZFH-VMFBEBBBSA-Q. The full InChI is InChI=1S/C85H115N7O18S2.C80H107N7O17S2.C78H103N7O17S2.3CO2.4O3S/c1-84(2)67-35-17-19-37-72(67)90(52-22-25-55-111(104,105)106)75(84)49-43-62-32-27-33-63(44-50-76-85(3,4)68-36-18-20-38-73(68)91(76)53-23-26-56-112(107,108)109)79(62)110-66-46-41-61(42-47-66)58-71(82(101)102)88-80(98)64(31-21-24-54-92(5,6)7)59-74(94)70(57-60-29-13-12-14-30-60)87-77(95)39-16-11-9-8-10-15-34-65(93)45-48-69(81(99)100)89-83(103)86-51-28-40-78(96)97;1-56-30-39-70-66(52-56)80(4,5)72(85(70)45-16-18-51-106(101,102)103)41-34-60-25-19-24-59(33-40-71-79(2,3)65-27-13-14-28-69(65)84(71)44-15-17-50-105(98,99)100)74(60)104-64-36-31-58(32-37-64)54-68(77(95)96)82-75(92)61(53-57-22-11-10-12-23-57)55-63(89)42-47-87(8,9)49-48-86(6,7)46-21-26-62(88)35-38-67(76(93)94)83-78(97)81-43-20-29-73(90)91;1-54-28-37-68-64(50-54)78(4,5)70(85(68)44-14-16-49-104(99,100)101)39-32-58-23-17-22-57(31-38-69-77(2,3)63-25-11-12-26-67(63)84(69)43-13-15-48-103(96,97)98)72(58)102-62-34-29-56(30-35-62)52-66(75(93)94)80-73(90)59(51-55-20-9-8-10-21-55)53-61(87)40-45-83(7)47-46-82(6)42-19-24-60(86)33-36-65(74(91)92)81-76(95)79-41-18-27-71(88)89;3*2-1-3;4*1-4(2)3/h12-14,17-20,29-30,35-38,41-44,46-47,49-50,64,69-71H,8-11,15-16,21-28,31-34,39-40,45,48,51-59H2,1-7H3,(H7-2,86,87,88,89,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109);10-14,22-23,27-28,30-34,36-37,39-41,52,61,67-68H,15-21,24-26,29,35,38,42-51,53-55H2,1-9H3,(H5-3,81,82,83,90,91,92,93,94,95,96,97,98,99,100,101,102,103);8-12,20-21,25-26,28-32,34-35,37-39,50,59,65-66H,13-19,22-24,27,33,36,40-49,51-53H2,1-7H3,(H7-,79,80,81,88,89,90,91,92,93,94,95,96,97,98,99,100,101);;;;;;;/p+3/t64-,69+,70+,71+;61-,67+,68+;59-,65+,66+;;;;;;;/m111......./s1.
What are the key properties of 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)?
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) has a molecular weight of 5020.08 g/mol, XLogP of 26.59, 135 rotatable bonds, 22 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 176543033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).