S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C168H257I2N13O47S6 — CID 159039728

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 159039728) has the molecular formula C168H257I2N13O47S6 and a molecular weight of 3657.16 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 159039728
• Molecular Formula: C168H257I2N13O47S6
• Molecular Weight: 3657.16 g/mol
• Exact Mass: 3654.45
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(CC(=O)CCCCCCCCCNCCCN)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)C)C35)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.CCN(CC(=O)CCCCNCCCCNCCCNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)C)C35)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
• InChI: InChI=1S/C94H146IN9O26S3.C74H111IN4O21S3/c1-17-104(49-62(107)30-19-21-36-98-37-22-23-38-99-39-26-41-100-87(114)61(29-25-40-101-92(97)117)45-66(108)76(51(2)3)102-88(115)60(43-54(7)105)28-18-20-35-96)65-50-123-71(47-70(65)119-13)128-84-79(112)77(57(10)125-91(84)127-69-31-24-27-53(6)32-34-93-64(44-55(8)106)68(110)48-94(93,118)63(74(69)93)33-42-131-133-52(4)5)103-130-72-46-67(109)86(59(12)124-72)132-89(116)73-56(9)75(95)82(85(122-16)81(73)120-14)129-90-80(113)83(121-15)78(111)58(11)126-90;1-14-79(38-47(81)25-20-18-16-15-17-19-21-31-77-32-23-30-76)50-39-93-55(36-54(50)89-10)98-67-62(85)60(44(7)95-72(67)97-53-26-22-24-41(4)27-29-73-49(34-42(5)80)52(83)37-74(73,88)48(58(53)73)28-33-101-103-40(2)3)78-100-56-35-51(82)69(46(9)94-56)102-70(87)57-43(6)59(75)65(68(92-13)64(57)90-11)99-71-63(86)66(91-12)61(84)45(8)96-71/h27,33,51-52,57-61,64-65,67,69-72,74,76-80,83-84,86,90-91,98-99,103,109,111-113,118H,17-23,25-26,28-30,35-50,96H2,1-16H3,(H,100,114)(H,102,115)(H3,97,101,117);24,28,40,44-46,49-51,53-56,58,60-63,66-67,69,71-72,77-78,82,84-86,88H,14-21,23,25,30-39,76H2,1-13H3/b53-27-,63-33+;41-24-,48-28+/t57-,58+,59-,60-,61-,64?,65+,67+,69+,70+,71+,72+,74?,76+,77-,78+,79+,80-,83-,84-,86-,90+,91+,93?,94+;44-,45+,46-,49?,50+,51+,53+,54+,55+,56+,58?,60-,61+,62+,63-,66-,67-,69-,71+,72+,73?,74+/m11/s1
• InChIKey: JVXDJJHIWXUPLE-CYXHIXGGSA-N
• XLogP: 12.78
• TPSA: 826.51 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 62
• Rotatable Bonds: 94
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3657.16
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	62

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 159039728) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(CC(=O)CCCCCCCCCNCCCN)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)C)C35)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.CCN(CC(=O)CCCCNCCCCNCCCNC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C(/C)C#CC45C(CC(C)=O)C(=O)C[C@]4(O)/C(=C/CSSC(C)C)C35)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is JVXDJJHIWXUPLE-CYXHIXGGSA-N. The full InChI is InChI=1S/C94H146IN9O26S3.C74H111IN4O21S3/c1-17-104(49-62(107)30-19-21-36-98-37-22-23-38-99-39-26-41-100-87(114)61(29-25-40-101-92(97)117)45-66(108)76(51(2)3)102-88(115)60(43-54(7)105)28-18-20-35-96)65-50-123-71(47-70(65)119-13)128-84-79(112)77(57(10)125-91(84)127-69-31-24-27-53(6)32-34-93-64(44-55(8)106)68(110)48-94(93,118)63(74(69)93)33-42-131-133-52(4)5)103-130-72-46-67(109)86(59(12)124-72)132-89(116)73-56(9)75(95)82(85(122-16)81(73)120-14)129-90-80(113)83(121-15)78(111)58(11)126-90;1-14-79(38-47(81)25-20-18-16-15-17-19-21-31-77-32-23-30-76)50-39-93-55(36-54(50)89-10)98-67-62(85)60(44(7)95-72(67)97-53-26-22-24-41(4)27-29-73-49(34-42(5)80)52(83)37-74(73,88)48(58(53)73)28-33-101-103-40(2)3)78-100-56-35-51(82)69(46(9)94-56)102-70(87)57-43(6)59(75)65(68(92-13)64(57)90-11)99-71-63(86)66(91-12)61(84)45(8)96-71/h27,33,51-52,57-61,64-65,67,69-72,74,76-80,83-84,86,90-91,98-99,103,109,111-113,118H,17-23,25-26,28-30,35-50,96H2,1-16H3,(H,100,114)(H,102,115)(H3,97,101,117);24,28,40,44-46,49-51,53-56,58,60-63,66-67,69,71-72,77-78,82,84-86,88H,14-21,23,25,30-39,76H2,1-13H3/b53-27-,63-33+;41-24-,48-28+/t57-,58+,59-,60-,61-,64?,65+,67+,69+,70+,71+,72+,74?,76+,77-,78+,79+,80-,83-,84-,86-,90+,91+,93?,94+;44-,45+,46-,49?,50+,51+,53+,54+,55+,56+,58?,60-,61+,62+,63-,66-,67-,69-,71+,72+,73?,74+/m11/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 3657.16 g/mol, XLogP of 12.78, 94 rotatable bonds, 21 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[6-[4-[3-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]propylamino]butylamino]-2-oxohexyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[11-(3-aminopropylamino)-2-oxoundecyl]-ethylamino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(4Z,8R,10E,11S)-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-[2-(propan-2-yldisulfanyl)ethylidene]-8-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 159039728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).