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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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

C146H198N38O50P2S5 — CID 160716250

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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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 160716250) has the molecular formula C146H198N38O50P2S5 and a molecular weight of 3507.69 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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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: 160716250
• Molecular Formula: C146H198N38O50P2S5
• Molecular Weight: 3507.69 g/mol
• Exact Mass: 3505.22
• 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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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)SSCCOC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)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/C146H198N38O50P2S5/c1-19-87-130(211)164-93(51-114(201)202)136(217)162-89(47-78-26-21-20-22-27-78)133(214)161-90(48-79-33-35-85(185)36-34-79)134(215)165-94(52-115(203)204)137(218)169-122(146(6,7)8)141(222)166-95(123(148)207)68-237-65-80-44-81-46-82(45-80)67-239-70-97(139(220)158-87)168-129(210)77(5)156-132(213)91(49-84-30-25-29-83-28-23-24-31-86(83)84)163-131(212)88(37-39-113(199)200)159-135(216)92(50-100(147)186)160-128(209)76(4)157-138(219)96(69-238-66-81)167-127(208)75(3)155-102(188)53-173(9)104(190)55-175(11)106(192)57-177(13)108(194)59-179(15)110(196)61-181(17)112(198)62-182(18)111(197)60-180(16)109(195)58-178(14)107(193)56-176(12)105(191)54-174(10)103(189)40-41-150-101(187)38-32-74(2)241-240-43-42-228-145(223)170-124-116-125(152-71-151-124)183(72-153-116)142-118(205)120-98(231-142)63-229-236(226,227)234-121-99(64-230-235(224,225)233-120)232-143(119(121)206)184-73-154-117-126(184)171-144(149)172-140(117)221/h20-31,33-36,44-46,71-77,87-99,118-122,142-143,185,205-206H,19,32,37-43,47-70H2,1-18H3,(H2,147,186)(H2,148,207)(H,150,187)(H,155,188)(H,156,213)(H,157,219)(H,158,220)(H,159,216)(H,160,209)(H,161,214)(H,162,217)(H,163,212)(H,164,211)(H,165,215)(H,166,222)(H,167,208)(H,168,210)(H,169,218)(H,199,200)(H,201,202)(H,203,204)(H,224,225)(H,226,227)(H3,149,171,172,221)(H,151,152,170,223)/t74?,75-,76+,77+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99+,118+,119+,120+,121+,122+,142+,143+/m0/s1
• InChIKey: ORNHGUSTPXQUDJ-ZJCKUPJGSA-N
• XLogP: -7.76
• TPSA: 1228.97 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	3507.69
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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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 160716250) 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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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)SSCCOC(=O)Nc3ncnc4c3ncn4[C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(=O)[nH]c(N)nc76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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 ORNHGUSTPXQUDJ-ZJCKUPJGSA-N. The full InChI is InChI=1S/C146H198N38O50P2S5/c1-19-87-130(211)164-93(51-114(201)202)136(217)162-89(47-78-26-21-20-22-27-78)133(214)161-90(48-79-33-35-85(185)36-34-79)134(215)165-94(52-115(203)204)137(218)169-122(146(6,7)8)141(222)166-95(123(148)207)68-237-65-80-44-81-46-82(45-80)67-239-70-97(139(220)158-87)168-129(210)77(5)156-132(213)91(49-84-30-25-29-83-28-23-24-31-86(83)84)163-131(212)88(37-39-113(199)200)159-135(216)92(50-100(147)186)160-128(209)76(4)157-138(219)96(69-238-66-81)167-127(208)75(3)155-102(188)53-173(9)104(190)55-175(11)106(192)57-177(13)108(194)59-179(15)110(196)61-181(17)112(198)62-182(18)111(197)60-180(16)109(195)58-178(14)107(193)56-176(12)105(191)54-174(10)103(189)40-41-150-101(187)38-32-74(2)241-240-43-42-228-145(223)170-124-116-125(152-71-151-124)183(72-153-116)142-118(205)120-98(231-142)63-229-236(226,227)234-121-99(64-230-235(224,225)233-120)232-143(119(121)206)184-73-154-117-126(184)171-144(149)172-140(117)221/h20-31,33-36,44-46,71-77,87-99,118-122,142-143,185,205-206H,19,32,37-43,47-70H2,1-18H3,(H2,147,186)(H2,148,207)(H,150,187)(H,155,188)(H,156,213)(H,157,219)(H,158,220)(H,159,216)(H,160,209)(H,161,214)(H,162,217)(H,163,212)(H,164,211)(H,165,215)(H,166,222)(H,167,208)(H,168,210)(H,169,218)(H,199,200)(H,201,202)(H,203,204)(H,224,225)(H,226,227)(H3,149,171,172,221)(H,151,152,170,223)/t74?,75-,76+,77+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98+,99+,118+,119+,120+,121+,122+,142+,143+/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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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 3507.69 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-[[9-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-yl]carbamoyloxy]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 160716250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).