[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C237H276N12O88 — CID 165031721

About [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 165031721) has the molecular formula C237H276N12O88 and a molecular weight of 4700.81 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 165031721
• Molecular Formula: C237H276N12O88
• Molecular Weight: 4700.81 g/mol
• Exact Mass: 4697.75
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C#CCCC(=O)c1cc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(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)N3C=C(C)C[C@H]3C2O)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.C#CCCC(=O)c1cc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N3C=C(C)C[C@H]3C2O)ccc1O[C@@H]1O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.C#CCCC(=O)c1cc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(C(=O)CCCOC)c4)c(C(=O)N4C=C(C)C[C@H]4CO)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C81H96N4O26.C81H100N4O26.C69H80N4O24.6CO2/c1-15-16-21-63(90)57-33-53(23-25-65(57)110-78-72(108-51(11)88)70(106-49(9)86)45(5)47(7)104-78)40-102-80(96)84-59-36-67(44(4)32-55(59)74(92)82-38-42(2)30-61(82)76(84)94)100-28-18-17-19-29-101-69-37-60-56(35-68(69)99-14)75(93)83-39-43(3)31-62(83)77(95)85(60)81(97)103-41-54-24-26-66(58(34-54)64(91)22-20-27-98-13)111-79-73(109-52(12)89)71(107-50(10)87)46(6)48(8)105-79;1-15-16-21-65(92)61-33-55(23-25-67(61)110-78-74(108-53(11)90)72(106-51(9)88)47(5)49(7)104-78)42-102-80(96)82-63-36-69(46(4)32-59(63)76(94)84-38-44(2)30-57(84)40-86)100-28-18-17-19-29-101-71-37-64(60(35-70(71)99-14)77(95)85-39-45(3)31-58(85)41-87)83-81(97)103-43-56-24-26-68(62(34-56)66(93)22-20-27-98-13)111-79-75(109-54(12)91)73(107-52(10)89)48(6)50(8)105-79;1-7-8-13-49(74)43-25-39(15-17-53(43)96-66-60(80)58(78)51(76)34-92-66)32-94-68(86)72-45-28-55(38(4)24-41(45)62(82)70-30-36(2)22-47(70)64(72)84)90-20-10-9-11-21-91-57-29-46-42(27-56(57)89-6)63(83)71-31-37(3)23-48(71)65(85)73(46)69(87)95-33-40-16-18-54(44(26-40)50(75)14-12-19-88-5)97-67-61(81)59(79)52(77)35-93-67;6*2-1-3/h1,23-26,32-39,45-48,61-62,70-73,76-79,94-95H,16-22,27-31,40-41H2,2-14H3;1,23-26,32-39,47-50,57-58,72-75,78-79,86-87H,16-22,27-31,40-43H2,2-14H3,(H,82,96)(H,83,97);1,15-18,24-31,47-48,51-52,58-61,64-67,76-81,84-85H,8-14,19-23,32-35H2,2-6H3;;;;;;/t45-,46-,47-,48-,61+,62+,70+,71+,72-,73-,76?,77?,78+,79+;47-,48-,49-,50-,57+,58+,72+,73+,74-,75-,78+,79+;47-,48-,51+,52+,58-,59-,60+,61+,64?,65?,66-,67-;;;;;;/m110....../s1
• InChIKey: MTJSRYHRYSQXJS-QWDSTCOFSA-N
• XLogP: 22.23
• TPSA: 1298.62 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 88
• Rotatable Bonds: 89
• Heavy Atoms: 337
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4700.81
LogP ≤ 5	22.23
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	88

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 165031721) is [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C#CCCC(=O)c1cc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(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)N3C=C(C)C[C@H]3C2O)ccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.C#CCCC(=O)c1cc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N3C=C(C)C[C@H]3C2O)ccc1O[C@@H]1O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.C#CCCC(=O)c1cc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(O[C@@H]5O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]5OC(C)=O)c(C(=O)CCCOC)c4)c(C(=O)N4C=C(C)C[C@H]4CO)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO)ccc1O[C@@H]1O[C@H](C)[C@@H](C)[C@H](OC(C)=O)[C@H]1OC(C)=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is MTJSRYHRYSQXJS-QWDSTCOFSA-N. The full InChI is InChI=1S/C81H96N4O26.C81H100N4O26.C69H80N4O24.6CO2/c1-15-16-21-63(90)57-33-53(23-25-65(57)110-78-72(108-51(11)88)70(106-49(9)86)45(5)47(7)104-78)40-102-80(96)84-59-36-67(44(4)32-55(59)74(92)82-38-42(2)30-61(82)76(84)94)100-28-18-17-19-29-101-69-37-60-56(35-68(69)99-14)75(93)83-39-43(3)31-62(83)77(95)85(60)81(97)103-41-54-24-26-66(58(34-54)64(91)22-20-27-98-13)111-79-73(109-52(12)89)71(107-50(10)87)46(6)48(8)105-79;1-15-16-21-65(92)61-33-55(23-25-67(61)110-78-74(108-53(11)90)72(106-51(9)88)47(5)49(7)104-78)42-102-80(96)82-63-36-69(46(4)32-59(63)76(94)84-38-44(2)30-57(84)40-86)100-28-18-17-19-29-101-71-37-64(60(35-70(71)99-14)77(95)85-39-45(3)31-58(85)41-87)83-81(97)103-43-56-24-26-68(62(34-56)66(93)22-20-27-98-13)111-79-75(109-54(12)91)73(107-52(10)89)48(6)50(8)105-79;1-7-8-13-49(74)43-25-39(15-17-53(43)96-66-60(80)58(78)51(76)34-92-66)32-94-68(86)72-45-28-55(38(4)24-41(45)62(82)70-30-36(2)22-47(70)64(72)84)90-20-10-9-11-21-91-57-29-46-42(27-56(57)89-6)63(83)71-31-37(3)23-48(71)65(85)73(46)69(87)95-33-40-16-18-54(44(26-40)50(75)14-12-19-88-5)97-67-61(81)59(79)52(77)35-93-67;6*2-1-3/h1,23-26,32-39,45-48,61-62,70-73,76-79,94-95H,16-22,27-31,40-41H2,2-14H3;1,23-26,32-39,47-50,57-58,72-75,78-79,86-87H,16-22,27-31,40-43H2,2-14H3,(H,82,96)(H,83,97);1,15-18,24-31,47-48,51-52,58-61,64-67,76-81,84-85H,8-14,19-23,32-35H2,2-6H3;;;;;;/t45-,46-,47-,48-,61+,62+,70+,71+,72-,73-,76?,77?,78+,79+;47-,48-,49-,50-,57+,58+,72+,73+,74-,75-,78+,79+;47-,48-,51+,52+,58-,59-,60+,61+,64?,65?,66-,67-;;;;;;/m110....../s1.

What are the key properties of [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 4700.81 g/mol, XLogP of 22.23, 89 rotatable bonds, 14 hydrogen bond donors, and 88 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-3-acetyloxy-2-[4-[[5-[5-[5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methylphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-(4-methoxybutanoyl)phenoxy]-5,6-dimethyloxan-4-yl] acetate;hexakis(carbon dioxide);[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-(4-methoxybutanoyl)phenyl]methyl (6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxy-3-pent-4-ynoylphenyl]methoxycarbonyl]-6-hydroxy-2,8-dimethyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[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-2,8-dimethyl-11-oxo-5-[[3-pent-4-ynoyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 165031721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).