[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane

C237H346O81S15Si — CID 160625572

IUPAC[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane
SMILESC.CC(=O)O[C@H]1C(C)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@@]4(C)C2(C)C[C@H]3O)[C@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O[C@@H]4OC[C@@](O)(CO)C4O)[C@H]3O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C2O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(C)[C@H](OC(C)=O)C(O[C@@H]8OC(C)[C@H](C)C9OC(C)(C)O[C@@H]98)[C@H]7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](C)C(O[C@@H]9OC[C@]%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)OC9%10)[C@H]8OCc8ccccc8)[C@@H](O[C@@H]8OC(COCc9ccccc9)[C@@H](OCc9ccccc9)C(OCc9ccccc9)[C@H]8C)C7C)[C@H](OC)CC6(C)[C@]5(C)CC[C@H]4C3(C)C=O)OC(Cc3ccccc3)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C.O=C=O.O=C=O.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C152H212O33Si.C82H130O44.2CO2.CH4.S15/c1-28-112-92(8)93(9)124(185-186(29-2,30-3)31-4)139(169-112)179-130-121(174-134-94(10)91(7)89(5)78-162-134)96(12)113(75-103-53-39-32-40-54-103)170-141(130)172-117-70-71-147(23)115(148(117,24)86-153)69-72-149(25)116(147)68-67-110-111-76-145(19,20)73-74-152(111,118(156-27)77-150(110,149)26)144(155)181-140-131(128(126(101(17)167-140)168-102(18)154)177-142-132-123(95(11)99(15)165-142)182-146(21,22)183-132)178-135-98(14)122(175-136-97(13)120(159-82-106-59-45-35-46-60-106)127(160-83-107-61-47-36-48-62-107)114(171-136)85-157-80-104-55-41-33-42-56-104)125(100(16)166-135)176-138-129(161-84-108-63-49-37-50-64-108)119(90(6)79-163-138)173-143-133-151(88-164-143,87-158-81-105-57-43-34-44-58-105)184-137(180-133)109-65-51-38-52-66-109;1-29-44(92)48(96)52(100)68(112-29)123-62-58(115-32(4)87)31(3)114-73(64(62)125-71-56(104)61(122-69-53(101)49(97)46(94)38(21-83)116-69)57(30(2)113-71)119-67-55(103)59(36(89)24-109-67)120-74-65(105)81(107,27-86)28-111-74)126-75(106)82-18-17-76(5,6)19-34(82)33-11-12-41-77(7)15-14-43(78(8,26-85)40(77)13-16-79(41,9)80(33,10)20-42(82)91)118-72-63(124-70-54(102)50(98)47(95)39(22-84)117-70)60(37(90)25-110-72)121-66-51(99)45(93)35(88)23-108-66;2*2-1-3;;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h32-67,86,89-101,111-143H,28-31,68-85,87-88H2,1-27H3;11,26,29-31,34-74,83-84,86,88-105,107H,12-25,27-28H2,1-10H3;;;1H4;/t89-,90-,91+,92-,93+,94?,95+,96-,97-,98?,99?,100?,101?,111?,112?,113?,114?,115-,116?,117+,118-,119?,120?,121+,122+,123?,124?,125+,126+,127-,128?,129-,130?,131-,132+,133?,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,147?,148?,149-,150?,151+,152-;29?,30?,31?,34?,35-,36-,37-,38?,39?,40-,41?,42-,43+,44+,45+,46-,47+,48?,49?,50+,51?,52+,53-,54?,55-,56?,57+,58+,59?,60+,61+,62?,63?,64-,65?,66+,67+,68+,69+,70+,71+,72+,73+,74+,77?,78?,79-,80?,81+,82-;;;;/m11..../s1
InChIKeyRHGIHJZNBAEYTA-KVWSXYDMSA-N
MW5000.38 g/mol
LogP17.47
Rot. Bonds70

About [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane

[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane (PubChem CID 160625572) has the molecular formula C237H346O81S15Si and a molecular weight of 5000.38 g/mol. Its IUPAC name is [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane.

Molecular Properties

Compound Name[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane
PubChem CID160625572
Molecular FormulaC237H346O81S15Si
Molecular Weight5000.38 g/mol
Exact Mass4995.85
IUPAC Name[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane
SMILESC.CC(=O)O[C@H]1C(C)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@@]4(C)C2(C)C[C@H]3O)[C@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O[C@@H]4OC[C@@](O)(CO)C4O)[C@H]3O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C2O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(C)[C@H](OC(C)=O)C(O[C@@H]8OC(C)[C@H](C)C9OC(C)(C)O[C@@H]98)[C@H]7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](C)C(O[C@@H]9OC[C@]%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)OC9%10)[C@H]8OCc8ccccc8)[C@@H](O[C@@H]8OC(COCc9ccccc9)[C@@H](OCc9ccccc9)C(OCc9ccccc9)[C@H]8C)C7C)[C@H](OC)CC6(C)[C@]5(C)CC[C@H]4C3(C)C=O)OC(Cc3ccccc3)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C.O=C=O.O=C=O.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C152H212O33Si.C82H130O44.2CO2.CH4.S15/c1-28-112-92(8)93(9)124(185-186(29-2,30-3)31-4)139(169-112)179-130-121(174-134-94(10)91(7)89(5)78-162-134)96(12)113(75-103-53-39-32-40-54-103)170-141(130)172-117-70-71-147(23)115(148(117,24)86-153)69-72-149(25)116(147)68-67-110-111-76-145(19,20)73-74-152(111,118(156-27)77-150(110,149)26)144(155)181-140-131(128(126(101(17)167-140)168-102(18)154)177-142-132-123(95(11)99(15)165-142)182-146(21,22)183-132)178-135-98(14)122(175-136-97(13)120(159-82-106-59-45-35-46-60-106)127(160-83-107-61-47-36-48-62-107)114(171-136)85-157-80-104-55-41-33-42-56-104)125(100(16)166-135)176-138-129(161-84-108-63-49-37-50-64-108)119(90(6)79-163-138)173-143-133-151(88-164-143,87-158-81-105-57-43-34-44-58-105)184-137(180-133)109-65-51-38-52-66-109;1-29-44(92)48(96)52(100)68(112-29)123-62-58(115-32(4)87)31(3)114-73(64(62)125-71-56(104)61(122-69-53(101)49(97)46(94)38(21-83)116-69)57(30(2)113-71)119-67-55(103)59(36(89)24-109-67)120-74-65(105)81(107,27-86)28-111-74)126-75(106)82-18-17-76(5,6)19-34(82)33-11-12-41-77(7)15-14-43(78(8,26-85)40(77)13-16-79(41,9)80(33,10)20-42(82)91)118-72-63(124-70-54(102)50(98)47(95)39(22-84)117-70)60(37(90)25-110-72)121-66-51(99)45(93)35(88)23-108-66;2*2-1-3;;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h32-67,86,89-101,111-143H,28-31,68-85,87-88H2,1-27H3;11,26,29-31,34-74,83-84,86,88-105,107H,12-25,27-28H2,1-10H3;;;1H4;/t89-,90-,91+,92-,93+,94?,95+,96-,97-,98?,99?,100?,101?,111?,112?,113?,114?,115-,116?,117+,118-,119?,120?,121+,122+,123?,124?,125+,126+,127-,128?,129-,130?,131-,132+,133?,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,147?,148?,149-,150?,151+,152-;29?,30?,31?,34?,35-,36-,37-,38?,39?,40-,41?,42-,43+,44+,45+,46-,47+,48?,49?,50+,51?,52+,53-,54?,55-,56?,57+,58+,59?,60+,61+,62?,63?,64-,65?,66+,67+,68+,69+,70+,71+,72+,73+,74+,77?,78?,79-,80?,81+,82-;;;;/m11..../s1
InChIKeyRHGIHJZNBAEYTA-KVWSXYDMSA-N
XLogP17.47
TPSA1068.03 Ų
H-Bond Donors22
H-Bond Acceptors83
Rotatable Bonds70
Heavy Atoms334
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005000.38
LogP ≤ 517.47
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1083

Analyze [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane?
The IUPAC name of [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane (CID 160625572) is [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane.
What is the SMILES notation for [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane?
The canonical SMILES for [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane is C.CC(=O)O[C@H]1C(C)O[C@@H](OC(=O)[C@]23CCC(C)(C)CC2C2=CCC4C5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)C7O)C6O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)C(C)(C=O)[C@@H]5CC[C@@]4(C)C2(C)C[C@H]3O)[C@H](O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](O)C(O[C@@H]4OC[C@@](O)(CO)C4O)[C@H]3O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C2O)C1O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(C)[C@H](OC(C)=O)C(O[C@@H]8OC(C)[C@H](C)C9OC(C)(C)O[C@@H]98)[C@H]7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](C)C(O[C@@H]9OC[C@]%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)OC9%10)[C@H]8OCc8ccccc8)[C@@H](O[C@@H]8OC(COCc9ccccc9)[C@@H](OCc9ccccc9)C(OCc9ccccc9)[C@H]8C)C7C)[C@H](OC)CC6(C)[C@]5(C)CC[C@H]4C3(C)C=O)OC(Cc3ccccc3)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(O[Si](CC)(CC)CC)[C@@H](C)[C@H]1C.O=C=O.O=C=O.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane?
The InChIKey is RHGIHJZNBAEYTA-KVWSXYDMSA-N. The full InChI is InChI=1S/C152H212O33Si.C82H130O44.2CO2.CH4.S15/c1-28-112-92(8)93(9)124(185-186(29-2,30-3)31-4)139(169-112)179-130-121(174-134-94(10)91(7)89(5)78-162-134)96(12)113(75-103-53-39-32-40-54-103)170-141(130)172-117-70-71-147(23)115(148(117,24)86-153)69-72-149(25)116(147)68-67-110-111-76-145(19,20)73-74-152(111,118(156-27)77-150(110,149)26)144(155)181-140-131(128(126(101(17)167-140)168-102(18)154)177-142-132-123(95(11)99(15)165-142)182-146(21,22)183-132)178-135-98(14)122(175-136-97(13)120(159-82-106-59-45-35-46-60-106)127(160-83-107-61-47-36-48-62-107)114(171-136)85-157-80-104-55-41-33-42-56-104)125(100(16)166-135)176-138-129(161-84-108-63-49-37-50-64-108)119(90(6)79-163-138)173-143-133-151(88-164-143,87-158-81-105-57-43-34-44-58-105)184-137(180-133)109-65-51-38-52-66-109;1-29-44(92)48(96)52(100)68(112-29)123-62-58(115-32(4)87)31(3)114-73(64(62)125-71-56(104)61(122-69-53(101)49(97)46(94)38(21-83)116-69)57(30(2)113-71)119-67-55(103)59(36(89)24-109-67)120-74-65(105)81(107,27-86)28-111-74)126-75(106)82-18-17-76(5,6)19-34(82)33-11-12-41-77(7)15-14-43(78(8,26-85)40(77)13-16-79(41,9)80(33,10)20-42(82)91)118-72-63(124-70-54(102)50(98)47(95)39(22-84)117-70)60(37(90)25-110-72)121-66-51(99)45(93)35(88)23-108-66;2*2-1-3;;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h32-67,86,89-101,111-143H,28-31,68-85,87-88H2,1-27H3;11,26,29-31,34-74,83-84,86,88-105,107H,12-25,27-28H2,1-10H3;;;1H4;/t89-,90-,91+,92-,93+,94?,95+,96-,97-,98?,99?,100?,101?,111?,112?,113?,114?,115-,116?,117+,118-,119?,120?,121+,122+,123?,124?,125+,126+,127-,128?,129-,130?,131-,132+,133?,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,147?,148?,149-,150?,151+,152-;29?,30?,31?,34?,35-,36-,37-,38?,39?,40-,41?,42-,43+,44+,45+,46-,47+,48?,49?,50+,51?,52+,53-,54?,55-,56?,57+,58+,59?,60+,61+,62?,63?,64-,65?,66+,67+,68+,69+,70+,71+,72+,73+,74+,77?,78?,79-,80?,81+,82-;;;;/m11..../s1.
What are the key properties of [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane?
[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane has a molecular weight of 5000.38 g/mol, XLogP of 17.47, 70 rotatable bonds, 22 hydrogen bond donors, and 83 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[[(2S,3aS,6S)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(3aS,4S,7S)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-methyloxan-2-yl] (4aR,5R,6bR,8aR,10S)-10-[(2S,4S,5R)-6-benzyl-3-[(2S,4S,5R)-6-ethyl-4,5-dimethyl-3-triethylsilyloxyoxan-2-yl]oxy-5-methyl-4-[(2S,4S,5S)-3,4,5-trimethyloxan-2-yl]oxyoxan-2-yl]oxy-9-formyl-5-methoxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;[(2S,3R,5S)-5-acetyloxy-3-[(2S,4S,5S)-5-[(2S,3R,5R)-4-[(2S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aR,5R,6bR,8aR,10S)-9-formyl-5-hydroxy-10-[(2S,4S,5R)-5-hydroxy-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate;bis[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;bis(carbon dioxide);methane is sourced from PubChem (CID 160625572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).