hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C243H284N18O95 — CID 158221916

About hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158221916) has the molecular formula C243H284N18O95 and a molecular weight of 4976.98 g/mol. Its IUPAC name is hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 158221916
• Molecular Formula: C243H284N18O95
• Molecular Weight: 4976.98 g/mol
• Exact Mass: 4973.79
• IUPAC Name: hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCCCC(=O)C(CC4=CCC=N4)N4C(=O)C=CC4=O)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCCCC(=O)C(CC4=CCC=N4)N4C(=O)C=CC4=O)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCOC)c3)c3cc(OCCC(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)NC(=O)COCCOCCON)c(C)cc3C(=O)N2C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/2C81H94N6O27.C75H96N6O29.6CO2/c2*1-43-28-56-76(101)86(80(103)111-39-46-18-20-63(113-78-72(97)70(95)61(91)41-109-78)51(31-46)58(88)15-8-6-9-16-60(90)55(33-48-14-12-24-82-48)85-68(93)22-23-69(85)94)53-35-65(45(3)30-49(53)74(99)83(56)37-43)107-26-10-7-11-27-108-67-36-54-50(34-66(67)106-5)75(100)84-38-44(2)29-57(84)77(102)87(54)81(104)112-40-47-19-21-64(52(32-47)59(89)17-13-25-105-4)114-79-73(98)71(96)62(92)42-110-79;1-40-25-52-70(93)80(74(95)106-35-43-11-13-58(48(28-43)54(82)9-7-17-97-4)109-72-66(89)64(87)56(84)37-104-72)50-31-60(42(3)27-46(50)68(91)78(52)33-40)102-19-15-45(77-63(86)39-101-22-21-100-23-24-108-76)16-20-103-62-32-51-47(30-61(62)99-6)69(92)79-34-41(2)26-53(79)71(94)81(51)75(96)107-36-44-12-14-59(49(29-44)55(83)10-8-18-98-5)110-73-67(90)65(88)57(85)38-105-73;6*2-1-3/h2*14,18-24,30-32,34-36,55-57,61-62,70-73,76-79,91-92,95-98,101-102H,1-2,6-13,15-17,25-29,33,37-42H2,3-5H3;11-14,27-32,45,52-53,56-57,64-67,70-73,84-85,87-90,93-94H,1-2,7-10,15-26,33-39,76H2,3-6H3,(H,77,86);;;;;;/t2*55?,56-,57-,61+,62+,70-,71-,72+,73+,76?,77?,78-,79-;45?,52-,53-,56+,57+,64-,65-,66+,67+,70?,71?,72-,73-;;;;;;/m000....../s1
• InChIKey: GDINEXQXNMQSLK-SXEDKBMKSA-N
• XLogP: 8.72
• TPSA: 1539.06 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 98
• Rotatable Bonds: 102
• Heavy Atoms: 356
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4976.98
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	98

Frequently Asked Questions

What is the IUPAC name of hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158221916) is hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCCCC(=O)C(CC4=CCC=N4)N4C(=O)C=CC4=O)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCCCC(=O)C(CC4=CCC=N4)N4C(=O)C=CC4=O)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCOC)c3)c3cc(OCCC(CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)NC(=O)COCCOCCON)c(C)cc3C(=O)N2C1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is GDINEXQXNMQSLK-SXEDKBMKSA-N. The full InChI is InChI=1S/2C81H94N6O27.C75H96N6O29.6CO2/c2*1-43-28-56-76(101)86(80(103)111-39-46-18-20-63(113-78-72(97)70(95)61(91)41-109-78)51(31-46)58(88)15-8-6-9-16-60(90)55(33-48-14-12-24-82-48)85-68(93)22-23-69(85)94)53-35-65(45(3)30-49(53)74(99)83(56)37-43)107-26-10-7-11-27-108-67-36-54-50(34-66(67)106-5)75(100)84-38-44(2)29-57(84)77(102)87(54)81(104)112-40-47-19-21-64(52(32-47)59(89)17-13-25-105-4)114-79-73(98)71(96)62(92)42-110-79;1-40-25-52-70(93)80(74(95)106-35-43-11-13-58(48(28-43)54(82)9-7-17-97-4)109-72-66(89)64(87)56(84)37-104-72)50-31-60(42(3)27-46(50)68(91)78(52)33-40)102-19-15-45(77-63(86)39-101-22-21-100-23-24-108-76)16-20-103-62-32-51-47(30-61(62)99-6)69(92)79-34-41(2)26-53(79)71(94)81(51)75(96)107-36-44-12-14-59(49(29-44)55(83)10-8-18-98-5)110-73-67(90)65(88)57(85)38-105-73;6*2-1-3/h2*14,18-24,30-32,34-36,55-57,61-62,70-73,76-79,91-92,95-98,101-102H,1-2,6-13,15-17,25-29,33,37-42H2,3-5H3;11-14,27-32,45,52-53,56-57,64-67,70-73,84-85,87-90,93-94H,1-2,7-10,15-26,33-39,76H2,3-6H3,(H,77,86);;;;;;/t2*55?,56-,57-,61+,62+,70-,71-,72+,73+,76?,77?,78-,79-;45?,52-,53-,56+,57+,64-,65-,66+,67+,70?,71?,72-,73-;;;;;;/m000....../s1.

What are the key properties of hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 4976.98 g/mol, XLogP of 8.72, 102 rotatable bonds, 26 hydrogen bond donors, and 98 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(carbon dioxide);bis([3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[3-[8-(2,5-dioxopyrrol-1-yl)-7-oxo-9-(3H-pyrrol-5-yl)nonanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6-hydroxy-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate);[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-5-[[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-2-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[[2-[2-(2-aminooxyethoxy)ethoxy]acetyl]amino]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158221916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).