Question 1

What is the IUPAC name of [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane?

Accepted Answer

The IUPAC name of [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane (CID 160697976) is [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane.

Question 2

What is the SMILES notation for [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane?

Accepted Answer

The canonical SMILES for [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane is C.C.C.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(COCc8ccccc8)[C@H](N)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(O[C@@H]9OCC%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)O[C@H]9%10)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(COCc8ccccc8)[C@H](NC(=O)C[C@H](C[C@H](NC(=O)C[C@H](C[C@H](O[C@@H]8O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C8C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(O[C@@H]9OCC%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)O[C@H]9%10)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)NC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C.

Question 3

What is the InChIKey of [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane?

Accepted Answer

The InChIKey is RQFXWPZQMJFDSR-QWAQFERMSA-N. The full InChI is InChI=1S/C160H258N2O33Si4.C112H159NO25.C48H101NO9Si4.3CH4/c1-47-94(4)116(161-126(165)81-113(194-198(43,44)151(24,25)26)79-118(95(5)48-2)178-142-105(15)131(195-199(45,46)152(27,28)29)121(180-142)90-175-196(39,40)149(18,19)20)78-112(193-197(41,42)150(21,22)23)80-127(166)162-128-102(12)133(185-146-137-135(190-154(32,33)191-137)134(107(17)176-146)186-140-104(14)130(120(89-173-140)171-87-110-66-58-52-59-67-110)183-147-138-159(93-174-147,92-170-86-109-64-56-51-57-65-109)192-143(188-138)111-68-60-53-61-69-111)144(179-119(128)88-169-85-108-62-54-50-55-63-108)189-148(167)160-77-76-153(30,31)82-115(160)114-70-71-123-155(34)74-73-124(156(35,91-163)122(155)72-75-157(123,36)158(114,37)83-125(160)168-38)181-145-136(187-141-101(11)98(8)99(9)117(49-3)177-141)132(103(13)129(182-145)106(16)164)184-139-100(10)97(7)96(6)84-172-139;1-22-79-65(5)64(4)67(7)98(125-79)133-93-89(130-96-66(6)63(3)62(2)53-121-96)69(9)87(71(11)115)128-101(93)127-84-46-47-107(17)82(108(84,18)59-114)45-48-109(19)83(107)44-43-77-78-51-105(13,14)49-50-112(78,85(117-21)52-110(77,109)20)104(116)135-100-90(68(8)86(113)80(126-100)57-118-54-73-35-27-23-28-36-73)131-102-94-92(136-106(15,16)137-94)91(72(12)124-102)132-97-70(10)88(81(58-122-97)120-56-75-39-31-25-32-40-75)129-103-95-111(61-123-103,60-119-55-74-37-29-24-30-38-74)138-99(134-95)76-41-33-26-34-42-76;1-26-33(3)38(28-36(31-42(51)52)56-60(20,21)46(9,10)11)49-41(50)30-37(57-61(22,23)47(12,13)14)29-39(34(4)27-2)54-44-35(5)43(58-62(24,25)48(15,16)17)40(55-44)32-53-59(18,19)45(6,7)8;;;/h50-70,91,94-105,107,112-113,115-125,128-147H,47-49,71-90,92-93H2,1-46H3,(H,161,165)(H,162,166);23-43,59,62-70,72,78-103H,22,44-58,60-61,113H2,1-21H3;33-40,43-44H,26-32H2,1-25H3,(H,49,50)(H,51,52);3*1H4/t94-,95-,96+,97-,98-,99+,100?,101?,102?,103+,104?,105?,107?,112-,113-,115?,116-,117?,118-,119?,120+,121-,122+,123?,124-,125?,128+,129?,130?,131?,132-,133?,134-,135?,136?,137?,138+,139-,140-,141-,142+,143-,144-,145+,146-,147-,155?,156+,157-,158+,159?,160+;62-,63+,64+,65-,66?,67?,68?,69-,70?,72?,78?,79?,80?,81-,82-,83?,84+,85?,86-,87?,88?,89+,90?,91+,92?,93?,94?,95-,96+,97+,98+,99+,100+,101-,102+,103+,107?,108-,109+,110-,111?,112-;33-,34-,35?,36-,37-,38-,39-,40-,43?,44+;;;/m010.../s1.

Question 4

What are the key properties of [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane?

Accepted Answer

[(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane has a molecular weight of 5766.44 g/mol, XLogP of 64.05, 109 rotatable bonds, 5 hydrogen bond donors, and 67 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane is sourced from PubChem (CID 160697976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane
PubChem CID	160697976
Molecular Formula	C323H530N4O67Si8
Molecular Weight	5766.44 g/mol
Exact Mass	5761.63
IUPAC Name	[(2S,5R)-5-amino-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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,5R)-3-[[(4S,7S)-7-[(2S,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-3-methyl-5-phenylmethoxyoxan-2-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoyl]amino]-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl] (4aR,6aS,6bS,8aR,9R,10S)-10-[(2R,4S,5S)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-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;(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]amino]-6-methyloctanoic acid;methane
SMILES	C.C.C.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(COCc8ccccc8)[C@H](N)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(O[C@@H]9OCC%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)O[C@H]9%10)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC(COCc8ccccc8)[C@H](NC(=O)C[C@H](C[C@H](NC(=O)C[C@H](C[C@H](O[C@@H]8O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C8C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C)C(C)C7O[C@@H]7OC(C)[C@H](O[C@@H]8OC[C@@H](OCc9ccccc9)C(O[C@@H]9OCC%10(COCc%11ccccc%11)O[C@@H](c%11ccccc%11)O[C@H]9%10)C8C)C8OC(C)(C)OC87)C(OC)C[C@@]6(C)[C@@]5(C)CC[C@H]4[C@@]3(C)C=O)OC(C(C)=O)[C@@H](C)[C@@H]2O[C@@H]2OC[C@@H](C)[C@H](C)C2C)C(C)[C@@H](C)[C@H]1C.CC[C@H](C)[C@H](C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)NC(=O)C[C@H](C[C@H](O[C@@H]1O[C@@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C
InChI	InChI=1S/C160H258N2O33Si4.C112H159NO25.C48H101NO9Si4.3CH4/c1-47-94(4)116(161-126(165)81-113(194-198(43,44)151(24,25)26)79-118(95(5)48-2)178-142-105(15)131(195-199(45,46)152(27,28)29)121(180-142)90-175-196(39,40)149(18,19)20)78-112(193-197(41,42)150(21,22)23)80-127(166)162-128-102(12)133(185-146-137-135(190-154(32,33)191-137)134(107(17)176-146)186-140-104(14)130(120(89-173-140)171-87-110-66-58-52-59-67-110)183-147-138-159(93-174-147,92-170-86-109-64-56-51-57-65-109)192-143(188-138)111-68-60-53-61-69-111)144(179-119(128)88-169-85-108-62-54-50-55-63-108)189-148(167)160-77-76-153(30,31)82-115(160)114-70-71-123-155(34)74-73-124(156(35,91-163)122(155)72-75-157(123,36)158(114,37)83-125(160)168-38)181-145-136(187-141-101(11)98(8)99(9)117(49-3)177-141)132(103(13)129(182-145)106(16)164)184-139-100(10)97(7)96(6)84-172-139;1-22-79-65(5)64(4)67(7)98(125-79)133-93-89(130-96-66(6)63(3)62(2)53-121-96)69(9)87(71(11)115)128-101(93)127-84-46-47-107(17)82(108(84,18)59-114)45-48-109(19)83(107)44-43-77-78-51-105(13,14)49-50-112(78,85(117-21)52-110(77,109)20)104(116)135-100-90(68(8)86(113)80(126-100)57-118-54-73-35-27-23-28-36-73)131-102-94-92(136-106(15,16)137-94)91(72(12)124-102)132-97-70(10)88(81(58-122-97)120-56-75-39-31-25-32-40-75)129-103-95-111(61-123-103,60-119-55-74-37-29-24-30-38-74)138-99(134-95)76-41-33-26-34-42-76;1-26-33(3)38(28-36(31-42(51)52)56-60(20,21)46(9,10)11)49-41(50)30-37(57-61(22,23)47(12,13)14)29-39(34(4)27-2)54-44-35(5)43(58-62(24,25)48(15,16)17)40(55-44)32-53-59(18,19)45(6,7)8;;;/h50-70,91,94-105,107,112-113,115-125,128-147H,47-49,71-90,92-93H2,1-46H3,(H,161,165)(H,162,166);23-43,59,62-70,72,78-103H,22,44-58,60-61,113H2,1-21H3;33-40,43-44H,26-32H2,1-25H3,(H,49,50)(H,51,52);3*1H4/t94-,95-,96+,97-,98-,99+,100?,101?,102?,103+,104?,105?,107?,112-,113-,115?,116-,117?,118-,119?,120+,121-,122+,123?,124-,125?,128+,129?,130?,131?,132-,133?,134-,135?,136?,137?,138+,139-,140-,141-,142+,143-,144-,145+,146-,147-,155?,156+,157-,158+,159?,160+;62-,63+,64+,65-,66?,67?,68?,69-,70?,72?,78?,79?,80?,81-,82-,83?,84+,85?,86-,87?,88?,89+,90?,91+,92?,93?,94?,95-,96+,97+,98+,99+,100+,101-,102+,103+,107?,108-,109+,110-,111?,112-;33-,34-,35?,36-,37-,38-,39-,40-,43?,44+;;;/m010.../s1
InChIKey	RQFXWPZQMJFDSR-QWAQFERMSA-N
XLogP	64.05
TPSA	769.92 Å²
H-Bond Donors	5
H-Bond Acceptors	67
Rotatable Bonds	109
Heavy Atoms	402
Complexity	—

Rule	Value
MW ≤ 500	5766.44
LogP ≤ 5	64.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	67

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions