2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid

C138H222N46O45S6 — CID 46882314

IUPAC2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid
SMILES[H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](CCCCN)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIInChI=1S/C138H222N46O45S6/c1-10-67(7)107-132(226)172-78(43-65(3)4)120(214)164-73(24-13-16-36-140)109(203)72(23-12-15-35-139)111(205)175-88-60-231-232-61-89-127(221)165-74(26-18-38-149-136(143)144)112(206)154-52-99(193)161-80(45-95(142)189)113(207)155-53-98(192)160-79(44-70-31-33-71(188)34-32-70)121(215)176-87-59-230-234-63-91(178-123(217)83(48-105(201)202)171-125(219)86(58-187)173-122(216)82(47-104(199)200)170-118(212)77(28-20-40-151-138(147)148)166-117(211)76(167-126(88)220)27-19-39-150-137(145)146)134(228)183-41-21-29-93(183)129(223)158-51-97(191)159-69(9)110(204)174-90(128(222)182-108(68(8)11-2)133(227)177-89)62-233-235-64-92(135(229)184-42-22-30-94(184)130(224)168-75(119(213)181-107)25-14-17-37-141)179-131(225)106(66(5)6)180-102(196)50-152-96(190)49-153-114(208)81(46-103(197)198)169-124(218)85(57-186)163-101(195)54-156-115(209)84(56-185)162-100(194)55-157-116(87)210/h31-34,65-69,72-94,106-108,185-188H,10-30,35-64,139-141H2,1-9H3,(H2,142,189)(H,152,190)(H,153,208)(H,154,206)(H,155,207)(H,156,209)(H,157,210)(H,158,223)(H,159,191)(H,160,192)(H,161,193)(H,162,194)(H,163,195)(H,164,214)(H,165,221)(H,166,211)(H,167,220)(H,168,224)(H,169,218)(H,170,212)(H,171,219)(H,172,226)(H,173,216)(H,174,204)(H,175,205)(H,176,215)(H,177,227)(H,178,217)(H,179,225)(H,180,196)(H,181,213)(H,182,222)(H,197,198)(H,199,200)(H,201,202)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1
InChIKeyZLJSWELNXRPTLH-YKZDDKAVSA-N
MW3437.97 g/mol
LogP-19.98
Rot. Bonds44

About 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid

2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid (PubChem CID 46882314) has the molecular formula C138H222N46O45S6 and a molecular weight of 3437.97 g/mol. Its IUPAC name is 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid
PubChem CID46882314
Molecular FormulaC138H222N46O45S6
Molecular Weight3437.97 g/mol
Exact Mass3435.48
IUPAC Name2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid
SMILES[H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](CCCCN)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIInChI=1S/C138H222N46O45S6/c1-10-67(7)107-132(226)172-78(43-65(3)4)120(214)164-73(24-13-16-36-140)109(203)72(23-12-15-35-139)111(205)175-88-60-231-232-61-89-127(221)165-74(26-18-38-149-136(143)144)112(206)154-52-99(193)161-80(45-95(142)189)113(207)155-53-98(192)160-79(44-70-31-33-71(188)34-32-70)121(215)176-87-59-230-234-63-91(178-123(217)83(48-105(201)202)171-125(219)86(58-187)173-122(216)82(47-104(199)200)170-118(212)77(28-20-40-151-138(147)148)166-117(211)76(167-126(88)220)27-19-39-150-137(145)146)134(228)183-41-21-29-93(183)129(223)158-51-97(191)159-69(9)110(204)174-90(128(222)182-108(68(8)11-2)133(227)177-89)62-233-235-64-92(135(229)184-42-22-30-94(184)130(224)168-75(119(213)181-107)25-14-17-37-141)179-131(225)106(66(5)6)180-102(196)50-152-96(190)49-153-114(208)81(46-103(197)198)169-124(218)85(57-186)163-101(195)54-156-115(209)84(56-185)162-100(194)55-157-116(87)210/h31-34,65-69,72-94,106-108,185-188H,10-30,35-64,139-141H2,1-9H3,(H2,142,189)(H,152,190)(H,153,208)(H,154,206)(H,155,207)(H,156,209)(H,157,210)(H,158,223)(H,159,191)(H,160,192)(H,161,193)(H,162,194)(H,163,195)(H,164,214)(H,165,221)(H,166,211)(H,167,220)(H,168,224)(H,169,218)(H,170,212)(H,171,219)(H,172,226)(H,173,216)(H,174,204)(H,175,205)(H,176,215)(H,177,227)(H,178,217)(H,179,225)(H,180,196)(H,181,213)(H,182,222)(H,197,198)(H,199,200)(H,201,202)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1
InChIKeyZLJSWELNXRPTLH-YKZDDKAVSA-N
XLogP-19.98
TPSA1459.46 Ų
H-Bond Donors51
H-Bond Acceptors54
Rotatable Bonds44
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003437.97
LogP ≤ 5-19.98
H-Bond Donors ≤ 551
H-Bond Acceptors ≤ 1054

Analyze 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid?
The IUPAC name of 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid (CID 46882314) is 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid?
The canonical SMILES for 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](CCCCN)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC1=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N4)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC3=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2.
What is the InChIKey of 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid?
The InChIKey is ZLJSWELNXRPTLH-YKZDDKAVSA-N. The full InChI is InChI=1S/C138H222N46O45S6/c1-10-67(7)107-132(226)172-78(43-65(3)4)120(214)164-73(24-13-16-36-140)109(203)72(23-12-15-35-139)111(205)175-88-60-231-232-61-89-127(221)165-74(26-18-38-149-136(143)144)112(206)154-52-99(193)161-80(45-95(142)189)113(207)155-53-98(192)160-79(44-70-31-33-71(188)34-32-70)121(215)176-87-59-230-234-63-91(178-123(217)83(48-105(201)202)171-125(219)86(58-187)173-122(216)82(47-104(199)200)170-118(212)77(28-20-40-151-138(147)148)166-117(211)76(167-126(88)220)27-19-39-150-137(145)146)134(228)183-41-21-29-93(183)129(223)158-51-97(191)159-69(9)110(204)174-90(128(222)182-108(68(8)11-2)133(227)177-89)62-233-235-64-92(135(229)184-42-22-30-94(184)130(224)168-75(119(213)181-107)25-14-17-37-141)179-131(225)106(66(5)6)180-102(196)50-152-96(190)49-153-114(208)81(46-103(197)198)169-124(218)85(57-186)163-101(195)54-156-115(209)84(56-185)162-100(194)55-157-116(87)210/h31-34,65-69,72-94,106-108,185-188H,10-30,35-64,139-141H2,1-9H3,(H2,142,189)(H,152,190)(H,153,208)(H,154,206)(H,155,207)(H,156,209)(H,157,210)(H,158,223)(H,159,191)(H,160,192)(H,161,193)(H,162,194)(H,163,195)(H,164,214)(H,165,221)(H,166,211)(H,167,220)(H,168,224)(H,169,218)(H,170,212)(H,171,219)(H,172,226)(H,173,216)(H,174,204)(H,175,205)(H,176,215)(H,177,227)(H,178,217)(H,179,225)(H,180,196)(H,181,213)(H,182,222)(H,197,198)(H,199,200)(H,201,202)(H4,143,144,149)(H4,145,146,150)(H4,147,148,151)/t67-,68-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,106-,107-,108-/m0/s1.
What are the key properties of 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid?
2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid has a molecular weight of 3437.97 g/mol, XLogP of -19.98, 44 rotatable bonds, 51 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5aS,7S,10S,13S,16S,19S,21S,24R,27S,30S,33S,36S,39S,42R,48S,54S,57R,60S,63R,66S,72S,78S,81R,87S,93S,96S)-10,19,21-tris(4-aminobutyl)-72-(2-amino-2-oxoethyl)-13,60-bis[(2S)-butan-2-yl]-27,30,66-tris(3-carbamimidamidopropyl)-39,96-bis(carboxymethyl)-36,87,93-tris(hydroxymethyl)-78-[(4-hydroxyphenyl)methyl]-54-methyl-16-(2-methylpropyl)-a,2,3a,6a,8,11,14,17,20,22,25,28,31,34,37,40,43,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-tetratriacontaoxo-5a-propan-2-yl-9a,10a,13a,14a,17a,18a-hexathia-1a,3,4a,7a,9,12,15,18,23,26,29,32,35,38,41,44,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-tritriacontazahexacyclo[55.50.4.424,63.442,81.03,7.044,48]nonadecahectan-33-yl]acetic acid is sourced from PubChem (CID 46882314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).