(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid

C256H312N32O71 — CID 161212273

About (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 161212273) has the molecular formula C256H312N32O71 and a molecular weight of 4973.47 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 161212273
• Molecular Formula: C256H312N32O71
• Molecular Weight: 4973.47 g/mol
• Exact Mass: 4970.18
• IUPAC Name: (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)NNCC(=O)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NCC(=O)[C@H](NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CC(N)=O)C(=O)C(=O)[C@H](Cc1ccccc1)NN[C@@H](CCCCNC(=O)CCC(=O)OC(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C=O)Cc1ccc(O)cc1)[C@@H](C)O
• InChI: InChI=1S/C256H312N32O71/c1-136-114-184-248(18,133-345-184)214-220(355-237(336)158-82-52-31-53-83-158)254(342)126-181(139(4)201(247(254,16)17)210(348-144(9)293)219(321)249(136,214)19)351-242(341)213(206(154-74-44-27-45-75-154)285-225(324)157-80-50-30-51-81-157)353-197(314)108-103-190(305)264-111-61-59-89-169(231(330)282-203(143(8)292)236(335)276-167(101-106-195(311)312)229(328)275-166(100-105-194(309)310)227(326)271-161(131-289)115-150-92-96-162(296)97-93-150)287-288-171(116-147-64-34-22-35-65-147)209(318)208(317)170(120-187(257)302)277-234(333)175(121-188(258)303)280-228(327)165(91-63-113-266-244(261)262)274-230(329)168(88-58-60-110-263-189(304)102-107-196(313)352-211(204(152-70-40-25-41-71-152)283-223(322)155-76-46-28-47-77-155)240(339)349-179-124-255(343)221(356-238(337)159-84-54-32-55-85-159)215-250(20,217(319)140(5)199(137(179)2)245(255,12)13)182(300)122-185-252(215,134-346-185)358-145(10)294)286-270-128-178(299)207(316)164(90-62-112-265-243(259)260)273-235(334)176(132-290)272-193(308)130-268-192(307)129-269-226(325)173(119-151-94-98-163(297)99-95-151)278-233(332)174(118-149-68-38-24-39-69-149)279-232(331)172(117-148-66-36-23-37-67-148)267-127-177(298)202(142(7)291)281-191(306)104-109-198(315)354-212(205(153-72-42-26-43-73-153)284-224(323)156-78-48-29-49-79-156)241(340)350-180-125-256(344)222(357-239(338)160-86-56-33-57-87-160)216-251(21,218(320)141(6)200(138(180)3)246(256,14)15)183(301)123-186-253(216,135-347-186)359-146(11)295/h22-57,64-87,92-99,131,136,140-143,161,164-176,179-186,202-206,210-216,220-222,267,270,286-288,290-292,296-297,300-301,342-344H,58-63,88-91,100-130,132-135H2,1-21H3,(H2,257,302)(H2,258,303)(H,263,304)(H,264,305)(H,268,307)(H,269,325)(H,271,326)(H,272,308)(H,273,334)(H,274,329)(H,275,328)(H,276,335)(H,277,333)(H,278,332)(H,279,331)(H,280,327)(H,281,306)(H,282,330)(H,283,322)(H,284,323)(H,285,324)(H,309,310)(H,311,312)(H4,259,260,265)(H4,261,262,266)/t136-,140+,141+,142?,143+,161?,164-,165-,166-,167?,168-,169-,170?,171-,172?,173?,174-,175-,176-,179-,180-,181-,182-,183-,184+,185+,186+,202+,203-,204-,205-,206-,210+,211+,212+,213?,214+,215-,216-,220-,221-,222-,248+,249+,250+,251+,252-,253-,254+,255+,256+/m0/s1
• InChIKey: UWJYCXYGZXGMFO-XFKZMSRYSA-N
• XLogP: 4.92
• TPSA: 1596.85 Ų
• H-Bond Donors: 44
• H-Bond Acceptors: 76
• Rotatable Bonds: 124
• Heavy Atoms: 359
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4973.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	44
H-Bond Acceptors ≤ 10	76

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 161212273) is (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)NNCC(=O)C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(Cc1ccccc1)NCC(=O)[C@H](NC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](C)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NC(CC(N)=O)C(=O)C(=O)[C@H](Cc1ccccc1)NN[C@@H](CCCCNC(=O)CCC(=O)OC(C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(C)CO[C@@H]4C[C@H](C)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C=O)Cc1ccc(O)cc1)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UWJYCXYGZXGMFO-XFKZMSRYSA-N. The full InChI is InChI=1S/C256H312N32O71/c1-136-114-184-248(18,133-345-184)214-220(355-237(336)158-82-52-31-53-83-158)254(342)126-181(139(4)201(247(254,16)17)210(348-144(9)293)219(321)249(136,214)19)351-242(341)213(206(154-74-44-27-45-75-154)285-225(324)157-80-50-30-51-81-157)353-197(314)108-103-190(305)264-111-61-59-89-169(231(330)282-203(143(8)292)236(335)276-167(101-106-195(311)312)229(328)275-166(100-105-194(309)310)227(326)271-161(131-289)115-150-92-96-162(296)97-93-150)287-288-171(116-147-64-34-22-35-65-147)209(318)208(317)170(120-187(257)302)277-234(333)175(121-188(258)303)280-228(327)165(91-63-113-266-244(261)262)274-230(329)168(88-58-60-110-263-189(304)102-107-196(313)352-211(204(152-70-40-25-41-71-152)283-223(322)155-76-46-28-47-77-155)240(339)349-179-124-255(343)221(356-238(337)159-84-54-32-55-85-159)215-250(20,217(319)140(5)199(137(179)2)245(255,12)13)182(300)122-185-252(215,134-346-185)358-145(10)294)286-270-128-178(299)207(316)164(90-62-112-265-243(259)260)273-235(334)176(132-290)272-193(308)130-268-192(307)129-269-226(325)173(119-151-94-98-163(297)99-95-151)278-233(332)174(118-149-68-38-24-39-69-149)279-232(331)172(117-148-66-36-23-37-67-148)267-127-177(298)202(142(7)291)281-191(306)104-109-198(315)354-212(205(153-72-42-26-43-73-153)284-224(323)156-78-48-29-49-79-156)241(340)350-180-125-256(344)222(357-239(338)160-86-56-33-57-87-160)216-251(21,218(320)141(6)200(138(180)3)246(256,14)15)183(301)123-186-253(216,135-347-186)359-146(11)295/h22-57,64-87,92-99,131,136,140-143,161,164-176,179-186,202-206,210-216,220-222,267,270,286-288,290-292,296-297,300-301,342-344H,58-63,88-91,100-130,132-135H2,1-21H3,(H2,257,302)(H2,258,303)(H,263,304)(H,264,305)(H,268,307)(H,269,325)(H,271,326)(H,272,308)(H,273,334)(H,274,329)(H,275,328)(H,276,335)(H,277,333)(H,278,332)(H,279,331)(H,280,327)(H,281,306)(H,282,330)(H,283,322)(H,284,323)(H,285,324)(H,309,310)(H,311,312)(H4,259,260,265)(H4,261,262,266)/t136-,140+,141+,142?,143+,161?,164-,165-,166-,167?,168-,169-,170?,171-,172?,173?,174-,175-,176-,179-,180-,181-,182-,183-,184+,185+,186+,202+,203-,204-,205-,206-,210+,211+,212+,213?,214+,215-,216-,220-,221-,222-,248+,249+,250+,251+,252-,253-,254+,255+,256+/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 4973.47 g/mol, XLogP of 4.92, 124 rotatable bonds, 44 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S,3R)-2-[[(2S)-2-[2-[(2S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-2-[2-[(4S)-4-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[(3R)-3-[[4-[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]-4-hydroxy-2-oxopentyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-7-carbamimidamido-2,3-dioxoheptyl]hydrazinyl]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-7-amino-3,4,7-trioxo-1-phenylheptan-2-yl]hydrazinyl]-6-[[4-[(3S)-1-[[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-12-acetyloxy-2-benzoyloxy-1-hydroxy-4,9,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 161212273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).