(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C155H159Cl4N21O51 — CID 118718037

About (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 118718037) has the molecular formula C155H159Cl4N21O51 and a molecular weight of 3273.88 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 118718037
• Molecular Formula: C155H159Cl4N21O51
• Molecular Weight: 3273.88 g/mol
• Exact Mass: 3269.92
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(NC(=O)c4ccc(C)c5oc6c(C)c(=O)c(N)c(C(=O)Nc7cccc(CN[C@@]8(C)C[C@H](O[C@H]9[C@H](Oc%10c%11cc%12cc%10Oc%10ccc(cc%10Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]%12C(=O)N[C@H]%10C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c%12cc(O)cc(O)c%12-c%12cc%10ccc%12O)[C@H](O)c%10ccc(c(Cl)c%10)O%11)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@@H](C)[C@H]8O)c7)c-6nc45)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C155H159Cl4N21O51/c1-55(2)30-83(164-9)138(203)178-117-122(193)65-20-27-91(80(157)36-65)222-96-41-69-42-97(224-93-29-22-67(38-82(93)159)124(195)119-149(214)177-115(151(217)218)78-44-73(184)46-89(188)105(78)76-34-63(18-25-87(76)186)110(144(209)180-119)175-146(211)112(69)173-140(205)85(48-101(161)190)170-147(117)212)132(96)231-153-134(128(199)126(197)99(54-182)226-153)227-102-49-154(7,135(200)58(5)219-102)165-51-60-12-10-14-70(31-60)167-137(202)74-23-16-56(3)129-113(74)171-116-106(107(162)120(191)57(4)130(116)229-129)141(206)168-71-15-11-13-61(32-71)52-166-155(8)50-103(220-59(6)136(155)201)228-133-127(198)125(196)98(53-181)225-152(133)230-131-94-39-68-40-95(131)223-92-28-21-66(37-81(92)158)123(194)118-148(213)176-114(150(215)216)77-43-72(183)45-88(187)104(77)75-33-62(17-24-86(75)185)109(143(208)179-118)174-145(210)111(68)172-139(204)84(47-100(160)189)169-142(207)108(163)121(192)64-19-26-90(221-94)79(156)35-64/h10-29,31-46,55,58-59,83-85,98-99,102-103,108-112,114-115,117-119,121-128,133-136,152-153,164-166,181-188,192-201H,30,47-54,162-163H2,1-9H3,(H2,160,189)(H2,161,190)(H,167,202)(H,168,206)(H,169,207)(H,170,212)(H,172,204)(H,173,205)(H,174,210)(H,175,211)(H,176,213)(H,177,214)(H,178,203)(H,179,208)(H,180,209)(H,215,216)(H,217,218)/t58-,59-,83+,84-,85-,98+,99+,102-,103-,108+,109+,110+,111+,112+,114-,115-,117+,118-,119-,121+,122+,123+,124+,125+,126+,127-,128-,133+,134+,135+,136+,152-,153-,154-,155-/m0/s1
• InChIKey: NYDYVXUJFDPQHP-RTUQONGHSA-N
• XLogP: 4.71
• TPSA: 1145.21 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 55
• Rotatable Bonds: 31
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3273.88
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 118718037) is (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3cccc(NC(=O)c4ccc(C)c5oc6c(C)c(=O)c(N)c(C(=O)Nc7cccc(CN[C@@]8(C)C[C@H](O[C@H]9[C@H](Oc%10c%11cc%12cc%10Oc%10ccc(cc%10Cl)[C@@H](O)[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]%12C(=O)N[C@H]%10C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c%12cc(O)cc(O)c%12-c%12cc%10ccc%12O)[C@H](O)c%10ccc(c(Cl)c%10)O%11)O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@@H](C)[C@H]8O)c7)c-6nc45)c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is NYDYVXUJFDPQHP-RTUQONGHSA-N. The full InChI is InChI=1S/C155H159Cl4N21O51/c1-55(2)30-83(164-9)138(203)178-117-122(193)65-20-27-91(80(157)36-65)222-96-41-69-42-97(224-93-29-22-67(38-82(93)159)124(195)119-149(214)177-115(151(217)218)78-44-73(184)46-89(188)105(78)76-34-63(18-25-87(76)186)110(144(209)180-119)175-146(211)112(69)173-140(205)85(48-101(161)190)170-147(117)212)132(96)231-153-134(128(199)126(197)99(54-182)226-153)227-102-49-154(7,135(200)58(5)219-102)165-51-60-12-10-14-70(31-60)167-137(202)74-23-16-56(3)129-113(74)171-116-106(107(162)120(191)57(4)130(116)229-129)141(206)168-71-15-11-13-61(32-71)52-166-155(8)50-103(220-59(6)136(155)201)228-133-127(198)125(196)98(53-181)225-152(133)230-131-94-39-68-40-95(131)223-92-28-21-66(37-81(92)158)123(194)118-148(213)176-114(150(215)216)77-43-72(183)45-88(187)104(77)75-33-62(17-24-86(75)185)109(143(208)179-118)174-145(210)111(68)172-139(204)84(47-100(160)189)169-142(207)108(163)121(192)64-19-26-90(221-94)79(156)35-64/h10-29,31-46,55,58-59,83-85,98-99,102-103,108-112,114-115,117-119,121-128,133-136,152-153,164-166,181-188,192-201H,30,47-54,162-163H2,1-9H3,(H2,160,189)(H2,161,190)(H,167,202)(H,168,206)(H,169,207)(H,170,212)(H,172,204)(H,173,205)(H,174,210)(H,175,211)(H,176,213)(H,177,214)(H,178,203)(H,179,208)(H,180,209)(H,215,216)(H,217,218)/t58-,59-,83+,84-,85-,98+,99+,102-,103-,108+,109+,110+,111+,112+,114-,115-,117+,118-,119-,121+,122+,123+,124+,125+,126+,127-,128-,133+,134+,135+,136+,152-,153-,154-,155-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 3273.88 g/mol, XLogP of 4.71, 31 rotatable bonds, 40 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-19-amino-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[[3-[[2-amino-9-[[3-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]phenyl]carbamoyl]-4,6-dimethyl-3-oxophenoxazine-1-carbonyl]amino]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 118718037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).