2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide

C183H250I2N14O58S6 — CID 160864576

About 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide

2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide (PubChem CID 160864576) has the molecular formula C183H250I2N14O58S6 and a molecular weight of 4020.26 g/mol. Its IUPAC name is 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide.

Molecular Properties

• Compound Name: 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide
• PubChem CID: 160864576
• Molecular Formula: C183H250I2N14O58S6
• Molecular Weight: 4020.26 g/mol
• Exact Mass: 4017.35
• IUPAC Name: 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide
• SMILES: CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[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(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[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/CSSc4ccccc4C(=O)O)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.O=C=O
• InChI: InChI=1S/C93H124IN7O29S3.C89H126IN7O27S3.CO2/c1-15-101(91(116)123-44-54-28-30-57(31-29-54)98-84(110)56(24-21-36-97-90(96)115)40-62(104)73(46(2)3)99-85(111)55(38-48(5)102)23-18-19-35-95)61-45-122-68(42-66(61)118-11)128-81-76(108)74(100-130-69-41-63(105)83(53(10)124-69)132-87(114)70-50(7)72(94)79(82(121-14)78(70)119-12)129-88-77(109)80(120-13)75(107)52(9)126-88)51(8)125-89(81)127-65-26-20-22-47(4)32-34-92-60(39-49(6)103)64(106)43-93(92,117)59(71(65)92)33-37-131-133-67-27-17-16-25-58(67)86(112)113;1-17-97(87(110)117-42-53-26-28-56(29-27-53)94-81(106)55(24-21-34-93-86(92)109)38-60(100)70(44(2)3)95-82(107)54(36-47(7)98)23-18-19-33-91)59-43-116-65(40-64(59)112-13)122-78-73(104)71(50(10)119-85(78)121-63-25-20-22-46(6)30-32-88-58(37-48(8)99)62(102)41-89(88,111)57(68(63)88)31-35-125-127-45(4)5)96-124-66-39-61(101)80(52(12)118-66)126-83(108)67-49(9)69(90)76(79(115-16)75(67)113-14)123-84-74(105)77(114-15)72(103)51(11)120-84;2-1-3/h16-17,22,25,27-31,33,46,51-53,55-56,60-61,63,65-66,68-69,71,73-77,80-81,83,88-89,100,105,107-109,117H,15,18-19,21,23-24,35-45,95H2,1-14H3,(H,98,110)(H,99,111)(H,112,113)(H3,96,97,115);22,26-29,31,44-45,50-52,54-55,58-59,61,63-66,68,70-74,77-78,80,84-85,96,101,103-105,111H,17-19,21,23-24,33-43,91H2,1-16H3,(H,94,106)(H,95,107)(H3,92,93,109);/b47-22-,59-33+;46-22-,57-31+;/t51-,52+,53-,55-,56-,60?,61+,63+,65+,66+,68+,69+,71?,73+,74-,75+,76+,77-,80-,81-,83-,88+,89+,92?,93+;50-,51+,52-,54-,55-,58?,59+,61+,63+,64+,65+,66+,68?,70+,71-,72+,73+,74-,77-,78-,80-,84+,85+,88?,89+;/m11./s1
• InChIKey: SKXZIPYCEKBHOH-BKVMLXGUSA-N
• XLogP: 14.16
• TPSA: 1027.78 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 67
• Rotatable Bonds: 87
• Heavy Atoms: 263
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4020.26
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	67

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide?

The IUPAC name of 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide (CID 160864576) is 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide.

What is the SMILES notation for 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide?

The canonical SMILES for 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide is CCN(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[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(C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@H](CCCCN)CC(C)=O)C(C)C)cc1)[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/CSSc4ccccc4C(=O)O)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.O=C=O.

What is the InChIKey of 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide?

The InChIKey is SKXZIPYCEKBHOH-BKVMLXGUSA-N. The full InChI is InChI=1S/C93H124IN7O29S3.C89H126IN7O27S3.CO2/c1-15-101(91(116)123-44-54-28-30-57(31-29-54)98-84(110)56(24-21-36-97-90(96)115)40-62(104)73(46(2)3)99-85(111)55(38-48(5)102)23-18-19-35-95)61-45-122-68(42-66(61)118-11)128-81-76(108)74(100-130-69-41-63(105)83(53(10)124-69)132-87(114)70-50(7)72(94)79(82(121-14)78(70)119-12)129-88-77(109)80(120-13)75(107)52(9)126-88)51(8)125-89(81)127-65-26-20-22-47(4)32-34-92-60(39-49(6)103)64(106)43-93(92,117)59(71(65)92)33-37-131-133-67-27-17-16-25-58(67)86(112)113;1-17-97(87(110)117-42-53-26-28-56(29-27-53)94-81(106)55(24-21-34-93-86(92)109)38-60(100)70(44(2)3)95-82(107)54(36-47(7)98)23-18-19-33-91)59-43-116-65(40-64(59)112-13)122-78-73(104)71(50(10)119-85(78)121-63-25-20-22-46(6)30-32-88-58(37-48(8)99)62(102)41-89(88,111)57(68(63)88)31-35-125-127-45(4)5)96-124-66-39-61(101)80(52(12)118-66)126-83(108)67-49(9)69(90)76(79(115-16)75(67)113-14)123-84-74(105)77(114-15)72(103)51(11)120-84;2-1-3/h16-17,22,25,27-31,33,46,51-53,55-56,60-61,63,65-66,68-69,71,73-77,80-81,83,88-89,100,105,107-109,117H,15,18-19,21,23-24,35-45,95H2,1-14H3,(H,98,110)(H,99,111)(H,112,113)(H3,96,97,115);22,26-29,31,44-45,50-52,54-55,58-59,61,63-66,68,70-74,77-78,80,84-85,96,101,103-105,111H,17-19,21,23-24,33-43,91H2,1-16H3,(H,94,106)(H,95,107)(H3,92,93,109);/b47-22-,59-33+;46-22-,57-31+;/t51-,52+,53-,55-,56-,60?,61+,63+,65+,66+,68+,69+,71?,73+,74-,75+,76+,77-,80-,81-,83-,88+,89+,92?,93+;50-,51+,52-,54-,55-,58?,59+,61+,63+,64+,65+,66+,68?,70+,71-,72+,73+,74-,77-,78-,80-,84+,85+,88?,89+;/m11./s1.

What are the key properties of 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide?

2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide has a molecular weight of 4020.26 g/mol, XLogP of 14.16, 87 rotatable bonds, 23 hydrogen bond donors, and 67 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2E)-2-[(4Z,8R,11S)-8-[(2R,3R,4S,5S,6R)-3-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-ethylamino]-4-methoxyoxan-2-yl]oxy-5-[[(2S,4S,5S,6R)-5-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzoyl]sulfanyl-4-hydroxy-6-methyloxan-2-yl]oxyamino]-4-hydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-4-methyl-13-oxo-14-(2-oxopropyl)-10-tricyclo[7.5.0.01,11]tetradec-4-en-2,6-diynylidene]ethyl]disulfanyl]benzoic acid;S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[[4-[[(2R,5S)-5-[[(2R)-6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-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;carbon dioxide is sourced from PubChem (CID 160864576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).