(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C207H243N13O85 — CID 164969407

IUPAC(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)OC)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CC(C)(C)C)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C71H85N5O29.C69H80N4O29.C67H78N4O27/c1-33-20-43-63(87)75(69(93)100-31-35-12-14-46(39(22-35)45(77)28-71(3,4)5)102-67-56(82)52(78)54(80)58(104-67)65(89)90)41-26-50(48(96-7)24-37(41)61(85)73(43)29-33)98-17-10-9-11-18-99-51-27-42-38(25-49(51)97-8)62(86)74-30-34(2)21-44(74)64(88)76(42)70(94)101-32-36-13-15-47(40(23-36)60(84)72-16-19-95-6)103-68-57(83)53(79)55(81)59(105-68)66(91)92;1-31-18-41-60(83)72(67(90)97-29-33-12-14-44(37(20-33)43(74)26-69(3,4)5)99-65-54(79)50(75)52(77)56(101-65)62(85)86)39-24-48(46(92-6)22-35(39)58(81)70(41)27-31)95-16-10-9-11-17-96-49-25-40-36(23-47(49)93-7)59(82)71-28-32(2)19-42(71)61(84)73(40)68(91)98-30-34-13-15-45(38(21-34)64(89)94-8)100-66-55(80)51(76)53(78)57(102-66)63(87)88;1-31-19-41-59(81)70(65(87)93-29-33-11-14-35(15-12-33)95-63-53(77)49(73)51(75)55(97-63)61(83)84)39-24-47(45(89-6)22-36(39)57(79)68(41)27-31)91-17-9-8-10-18-92-48-25-40-37(23-46(48)90-7)58(80)69-28-32(2)20-42(69)60(82)71(40)66(88)94-30-34-13-16-44(38(21-34)43(72)26-67(3,4)5)96-64-54(78)50(74)52(76)56(98-64)62(85)86/h12-15,22-27,43-44,52-59,63-64,67-68,78-83,87-88H,1-2,9-11,16-21,28-32H2,3-8H3,(H,72,84)(H,89,90)(H,91,92);12-15,20-25,41-42,50-57,60-61,65-66,75-80,83-84H,1-2,9-11,16-19,26-30H2,3-8H3,(H,85,86)(H,87,88);11-16,21-25,41-42,49-56,59-60,63-64,73-78,81-82H,1-2,8-10,17-20,26-30H2,3-7H3,(H,83,84)(H,85,86)/t43-,44-,52-,53-,54-,55-,56+,57+,58-,59-,63?,64?,67+,68+;41-,42-,50-,51-,52-,53-,54+,55+,56-,57-,60?,61?,65+,66+;41-,42-,49-,50-,51-,52-,53+,54+,55-,56-,59?,60?,63+,64+/m000/s1
InChIKeyCXMZPYWYXZOGTD-MOJFWZDVSA-N
MW4273.23 g/mol
LogP8.12
Rot. Bonds71

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 164969407) has the molecular formula C207H243N13O85 and a molecular weight of 4273.23 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID164969407
Molecular FormulaC207H243N13O85
Molecular Weight4273.23 g/mol
Exact Mass4270.51
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)OC)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CC(C)(C)C)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C71H85N5O29.C69H80N4O29.C67H78N4O27/c1-33-20-43-63(87)75(69(93)100-31-35-12-14-46(39(22-35)45(77)28-71(3,4)5)102-67-56(82)52(78)54(80)58(104-67)65(89)90)41-26-50(48(96-7)24-37(41)61(85)73(43)29-33)98-17-10-9-11-18-99-51-27-42-38(25-49(51)97-8)62(86)74-30-34(2)21-44(74)64(88)76(42)70(94)101-32-36-13-15-47(40(23-36)60(84)72-16-19-95-6)103-68-57(83)53(79)55(81)59(105-68)66(91)92;1-31-18-41-60(83)72(67(90)97-29-33-12-14-44(37(20-33)43(74)26-69(3,4)5)99-65-54(79)50(75)52(77)56(101-65)62(85)86)39-24-48(46(92-6)22-35(39)58(81)70(41)27-31)95-16-10-9-11-17-96-49-25-40-36(23-47(49)93-7)59(82)71-28-32(2)19-42(71)61(84)73(40)68(91)98-30-34-13-15-45(38(21-34)64(89)94-8)100-66-55(80)51(76)53(78)57(102-66)63(87)88;1-31-19-41-59(81)70(65(87)93-29-33-11-14-35(15-12-33)95-63-53(77)49(73)51(75)55(97-63)61(83)84)39-24-47(45(89-6)22-36(39)57(79)68(41)27-31)91-17-9-8-10-18-92-48-25-40-37(23-46(48)90-7)58(80)69-28-32(2)20-42(69)60(82)71(40)66(88)94-30-34-13-16-44(38(21-34)43(72)26-67(3,4)5)96-64-54(78)50(74)52(76)56(98-64)62(85)86/h12-15,22-27,43-44,52-59,63-64,67-68,78-83,87-88H,1-2,9-11,16-21,28-32H2,3-8H3,(H,72,84)(H,89,90)(H,91,92);12-15,20-25,41-42,50-57,60-61,65-66,75-80,83-84H,1-2,9-11,16-19,26-30H2,3-8H3,(H,85,86)(H,87,88);11-16,21-25,41-42,49-56,59-60,63-64,73-78,81-82H,1-2,8-10,17-20,26-30H2,3-7H3,(H,83,84)(H,85,86)/t43-,44-,52-,53-,54-,55-,56+,57+,58-,59-,63?,64?,67+,68+;41-,42-,50-,51-,52-,53-,54+,55+,56-,57-,60?,61?,65+,66+;41-,42-,49-,50-,51-,52-,53+,54+,55-,56-,59?,60?,63+,64+/m000/s1
InChIKeyCXMZPYWYXZOGTD-MOJFWZDVSA-N
XLogP8.12
TPSA1345.78 Ų
H-Bond Donors31
H-Bond Acceptors79
Rotatable Bonds71
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004273.23
LogP ≤ 58.12
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1079

Analyze (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 164969407) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)OC)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CC(C)(C)C)c4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is CXMZPYWYXZOGTD-MOJFWZDVSA-N. The full InChI is InChI=1S/C71H85N5O29.C69H80N4O29.C67H78N4O27/c1-33-20-43-63(87)75(69(93)100-31-35-12-14-46(39(22-35)45(77)28-71(3,4)5)102-67-56(82)52(78)54(80)58(104-67)65(89)90)41-26-50(48(96-7)24-37(41)61(85)73(43)29-33)98-17-10-9-11-18-99-51-27-42-38(25-49(51)97-8)62(86)74-30-34(2)21-44(74)64(88)76(42)70(94)101-32-36-13-15-47(40(23-36)60(84)72-16-19-95-6)103-68-57(83)53(79)55(81)59(105-68)66(91)92;1-31-18-41-60(83)72(67(90)97-29-33-12-14-44(37(20-33)43(74)26-69(3,4)5)99-65-54(79)50(75)52(77)56(101-65)62(85)86)39-24-48(46(92-6)22-35(39)58(81)70(41)27-31)95-16-10-9-11-17-96-49-25-40-36(23-47(49)93-7)59(82)71-28-32(2)19-42(71)61(84)73(40)68(91)98-30-34-13-15-45(38(21-34)64(89)94-8)100-66-55(80)51(76)53(78)57(102-66)63(87)88;1-31-19-41-59(81)70(65(87)93-29-33-11-14-35(15-12-33)95-63-53(77)49(73)51(75)55(97-63)61(83)84)39-24-47(45(89-6)22-36(39)57(79)68(41)27-31)91-17-9-8-10-18-92-48-25-40-37(23-46(48)90-7)58(80)69-28-32(2)20-42(69)60(82)71(40)66(88)94-30-34-13-16-44(38(21-34)43(72)26-67(3,4)5)96-64-54(78)50(74)52(76)56(98-64)62(85)86/h12-15,22-27,43-44,52-59,63-64,67-68,78-83,87-88H,1-2,9-11,16-21,28-32H2,3-8H3,(H,72,84)(H,89,90)(H,91,92);12-15,20-25,41-42,50-57,60-61,65-66,75-80,83-84H,1-2,9-11,16-19,26-30H2,3-8H3,(H,85,86)(H,87,88);11-16,21-25,41-42,49-56,59-60,63-64,73-78,81-82H,1-2,8-10,17-20,26-30H2,3-7H3,(H,83,84)(H,85,86)/t43-,44-,52-,53-,54-,55-,56+,57+,58-,59-,63?,64?,67+,68+;41-,42-,50-,51-,52-,53-,54+,55+,56-,57-,60?,61?,65+,66+;41-,42-,49-,50-,51-,52-,53+,54+,55-,56-,59?,60?,63+,64+/m000/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 4273.23 g/mol, XLogP of 8.12, 71 rotatable bonds, 31 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(3,3-dimethylbutanoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxycarbonylphenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-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-carbonyl]oxymethyl]-2-(3,3-dimethylbutanoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 164969407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).