3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid

C146H199N39O47P2S7 — CID 158773088

About 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid (PubChem CID 158773088) has the molecular formula C146H199N39O47P2S7 and a molecular weight of 3538.84 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid
• PubChem CID: 158773088
• Molecular Formula: C146H199N39O47P2S7
• Molecular Weight: 3538.84 g/mol
• Exact Mass: 3536.19
• IUPAC Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid
• SMILES: CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCC(C)SSCCNC(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C146H199N39O47P2S7/c1-19-87-130(211)166-93(51-114(202)203)136(217)164-89(47-78-26-21-20-22-27-78)133(214)163-90(48-79-33-35-85(186)36-34-79)134(215)167-94(52-115(204)205)137(218)171-122(146(6,7)8)141(222)168-95(124(149)207)68-237-65-80-44-81-46-82(45-80)67-239-70-97(139(220)160-87)170-129(210)77(5)158-132(213)91(49-84-30-25-29-83-28-23-24-31-86(83)84)165-131(212)88(37-39-113(200)201)161-135(216)92(50-100(147)187)162-128(209)76(4)159-138(219)96(69-238-66-81)169-127(208)75(3)157-102(189)53-174(9)104(191)55-176(11)106(193)57-178(13)108(195)59-180(15)110(197)61-182(17)112(199)62-183(18)111(198)60-181(16)109(196)58-179(14)107(194)56-177(12)105(192)54-175(10)103(190)40-41-151-101(188)38-32-74(2)241-240-43-42-152-145(223)230-121-120-99(229-143(121)185-73-156-117-126(185)172-144(150)173-140(117)221)64-227-233(224,235)231-119-98(63-226-234(225,236)232-120)228-142(118(119)206)184-72-155-116-123(148)153-71-154-125(116)184/h20-31,33-36,44-46,71-77,87-99,118-122,142-143,186,206H,19,32,37-43,47-70H2,1-18H3,(H2,147,187)(H2,149,207)(H,151,188)(H,152,223)(H,157,189)(H,158,213)(H,159,219)(H,160,220)(H,161,216)(H,162,209)(H,163,214)(H,164,217)(H,165,212)(H,166,211)(H,167,215)(H,168,222)(H,169,208)(H,170,210)(H,171,218)(H,200,201)(H,202,203)(H,204,205)(H,224,235)(H,225,236)(H2,148,153,154)(H3,150,172,173,221)/t74?,75-,76+,77+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99+,118+,119+,120+,121+,122+,142+,143+,233?,234?/m0/s1
• InChIKey: BDGZVMJFXUTYLU-FIXDYGPKSA-N
• XLogP: -7.76
• TPSA: 1200.62 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 58
• Rotatable Bonds: 54
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3538.84
LogP ≤ 5	-7.76
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	58

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid?

The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid (CID 158773088) is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid.

What is the SMILES notation for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid?

The canonical SMILES for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid is CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCNC(=O)CCC(C)SSCCNC(=O)O[C@@H]3[C@@H]4OP(O)(=S)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5OP(O)(=S)OC[C@H]4O[C@H]3n3cnc4c(=O)[nH]c(N)nc43)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid?

The InChIKey is BDGZVMJFXUTYLU-FIXDYGPKSA-N. The full InChI is InChI=1S/C146H199N39O47P2S7/c1-19-87-130(211)166-93(51-114(202)203)136(217)164-89(47-78-26-21-20-22-27-78)133(214)163-90(48-79-33-35-85(186)36-34-79)134(215)167-94(52-115(204)205)137(218)171-122(146(6,7)8)141(222)168-95(124(149)207)68-237-65-80-44-81-46-82(45-80)67-239-70-97(139(220)160-87)170-129(210)77(5)158-132(213)91(49-84-30-25-29-83-28-23-24-31-86(83)84)165-131(212)88(37-39-113(200)201)161-135(216)92(50-100(147)187)162-128(209)76(4)159-138(219)96(69-238-66-81)169-127(208)75(3)157-102(189)53-174(9)104(191)55-176(11)106(193)57-178(13)108(195)59-180(15)110(197)61-182(17)112(199)62-183(18)111(198)60-181(16)109(196)58-179(14)107(194)56-177(12)105(192)54-175(10)103(190)40-41-151-101(188)38-32-74(2)241-240-43-42-152-145(223)230-121-120-99(229-143(121)185-73-156-117-126(185)172-144(150)173-140(117)221)64-227-233(224,235)231-119-98(63-226-234(225,236)232-120)228-142(118(119)206)184-72-155-116-123(148)153-71-154-125(116)184/h20-31,33-36,44-46,71-77,87-99,118-122,142-143,186,206H,19,32,37-43,47-70H2,1-18H3,(H2,147,187)(H2,149,207)(H,151,188)(H,152,223)(H,157,189)(H,158,213)(H,159,219)(H,160,220)(H,161,216)(H,162,209)(H,163,214)(H,164,217)(H,165,212)(H,166,211)(H,167,215)(H,168,222)(H,169,208)(H,170,210)(H,171,218)(H,200,201)(H,202,203)(H,204,205)(H,224,235)(H,225,236)(H2,148,153,154)(H3,150,172,173,221)/t74?,75-,76+,77+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99+,118+,119+,120+,121+,122+,142+,143+,233?,234?/m0/s1.

What are the key properties of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid?

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid has a molecular weight of 3538.84 g/mol, XLogP of -7.76, 54 rotatable bonds, 29 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-[4-[2-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(2-amino-6-oxo-1H-purin-9-yl)-17-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-9-yl]oxycarbonylamino]ethyldisulfanyl]pentanoylamino]propanoyl-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-37-yl]propanoic acid is sourced from PubChem (CID 158773088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).