(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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate

C308H510O66Si8 — CID 158242489

IUPAC(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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate
SMILESCCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)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(C)[C@H](OC(=O)C[C@H](C[C@H](OC(=O)C[C@H](C[C@H](OC8(C)CO[C@H](CO[Si](C)(C)C(C)(C)C)C8O[Si](C)(C)C(C)(C)C)[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]9OC[C@@H](OCc%10ccccc%10)C(OCc%10ccccc%10)C9C)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[C@H]1C(C)OCC(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](OCc4ccccc4)C(O[C@@H]4OC[C@@H](OCc5ccccc5)C(OCc5ccccc5)C4C)C3C)C3OC(C)(C)OC32)C1C)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](C[C@H](OC1(C)CO[C@H](CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C154H254O33Si4.C97H164O22Si4.C57H92O11/c1-49-90(4)113(171-122(157)77-109(186-190(45,46)145(25,26)27)76-114(91(5)50-2)182-153(39)89-167-117(87-168-188(41,42)143(19,20)21)134(153)187-191(47,48)146(28,29)30)75-108(185-189(43,44)144(22,23)24)78-123(158)174-125-99(13)129(178-141-133-131(183-148(33,34)184-133)130(104(18)170-141)179-137-101(15)127(116(86-166-137)162-83-106-63-57-53-58-64-106)176-136-100(14)126(163-84-107-65-59-54-60-66-107)115(85-165-136)161-82-105-61-55-52-56-62-105)139(169-103(125)17)181-142(159)154-74-73-147(31,32)79-111(154)110-67-68-119-149(35)71-70-120(150(36,88-155)118(149)69-72-151(119,37)152(110,38)80-121(154)160-40)173-140-132(180-138-97(11)94(8)95(9)112(51-3)172-138)128(98(12)124(175-140)102(16)156)177-135-96(10)93(7)92(6)81-164-135;1-33-62(3)74(109-80(98)52-73(118-122(29,30)94(16,17)18)51-75(63(4)34-2)114-97(24)61-106-79(60-107-120(25,26)92(10,11)12)88(97)119-123(31,32)95(19,20)21)50-72(117-121(27,28)93(13,14)15)53-81(99)111-82-64(5)76(57-100-67(82)8)110-91-87-86(115-96(22,23)116-87)85(68(9)108-91)113-90-66(7)84(78(59-105-90)102-55-70-46-40-36-41-47-70)112-89-65(6)83(103-56-71-48-42-37-43-49-71)77(58-104-89)101-54-69-44-38-35-39-45-69;1-17-40-33(5)32(4)35(7)49(64-40)68-47-46(67-48-34(6)31(3)30(2)28-63-48)36(8)45(37(9)59)66-50(47)65-43-21-22-53(12)41(54(43,13)29-58)20-23-55(14)42(53)19-18-38-39-26-52(10,11)24-25-57(39,51(60)61)44(62-16)27-56(38,55)15/h52-67,88,90-101,103-104,108-109,111-121,124-141H,49-51,68-87,89H2,1-48H3;35-49,62-68,72-79,82-91H,33-34,50-61H2,1-32H3;18,29-36,39-50H,17,19-28H2,1-16H3,(H,60,61)/t90-,91-,92+,93-,94-,95+,96?,97?,98+,99?,100?,101?,103?,104?,108-,109-,111?,112?,113-,114-,115+,116+,117+,118+,119?,120-,121?,124?,125+,126?,127?,128-,129?,130-,131?,132?,133?,134?,135-,136-,137-,138-,139-,140+,141-,149?,150+,151-,152+,153?,154+;62-,63-,64?,65?,66?,67?,68?,72-,73-,74-,75-,76?,77+,78+,79+,82+,83?,84?,85-,86?,87?,88?,89-,90-,91-,97?;30-,31+,32+,33-,34?,35?,36-,39?,40?,41-,42?,43+,44?,45?,46+,47?,48+,49+,50-,53?,54-,55+,56-,57-/m001/s1
InChIKeyGFSGDRGEFWBMOY-BRWDNNLOSA-N
MW5494.09 g/mol
LogP62.81
Rot. Bonds103

About (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate

(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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate (PubChem CID 158242489) has the molecular formula C308H510O66Si8 and a molecular weight of 5494.09 g/mol. Its IUPAC name is (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate.

Molecular Properties

Compound Name(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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate
PubChem CID158242489
Molecular FormulaC308H510O66Si8
Molecular Weight5494.09 g/mol
Exact Mass5489.47
IUPAC Name(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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate
SMILESCCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)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(C)[C@H](OC(=O)C[C@H](C[C@H](OC(=O)C[C@H](C[C@H](OC8(C)CO[C@H](CO[Si](C)(C)C(C)(C)C)C8O[Si](C)(C)C(C)(C)C)[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]9OC[C@@H](OCc%10ccccc%10)C(OCc%10ccccc%10)C9C)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[C@H]1C(C)OCC(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](OCc4ccccc4)C(O[C@@H]4OC[C@@H](OCc5ccccc5)C(OCc5ccccc5)C4C)C3C)C3OC(C)(C)OC32)C1C)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](C[C@H](OC1(C)CO[C@H](CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C154H254O33Si4.C97H164O22Si4.C57H92O11/c1-49-90(4)113(171-122(157)77-109(186-190(45,46)145(25,26)27)76-114(91(5)50-2)182-153(39)89-167-117(87-168-188(41,42)143(19,20)21)134(153)187-191(47,48)146(28,29)30)75-108(185-189(43,44)144(22,23)24)78-123(158)174-125-99(13)129(178-141-133-131(183-148(33,34)184-133)130(104(18)170-141)179-137-101(15)127(116(86-166-137)162-83-106-63-57-53-58-64-106)176-136-100(14)126(163-84-107-65-59-54-60-66-107)115(85-165-136)161-82-105-61-55-52-56-62-105)139(169-103(125)17)181-142(159)154-74-73-147(31,32)79-111(154)110-67-68-119-149(35)71-70-120(150(36,88-155)118(149)69-72-151(119,37)152(110,38)80-121(154)160-40)173-140-132(180-138-97(11)94(8)95(9)112(51-3)172-138)128(98(12)124(175-140)102(16)156)177-135-96(10)93(7)92(6)81-164-135;1-33-62(3)74(109-80(98)52-73(118-122(29,30)94(16,17)18)51-75(63(4)34-2)114-97(24)61-106-79(60-107-120(25,26)92(10,11)12)88(97)119-123(31,32)95(19,20)21)50-72(117-121(27,28)93(13,14)15)53-81(99)111-82-64(5)76(57-100-67(82)8)110-91-87-86(115-96(22,23)116-87)85(68(9)108-91)113-90-66(7)84(78(59-105-90)102-55-70-46-40-36-41-47-70)112-89-65(6)83(103-56-71-48-42-37-43-49-71)77(58-104-89)101-54-69-44-38-35-39-45-69;1-17-40-33(5)32(4)35(7)49(64-40)68-47-46(67-48-34(6)31(3)30(2)28-63-48)36(8)45(37(9)59)66-50(47)65-43-21-22-53(12)41(54(43,13)29-58)20-23-55(14)42(53)19-18-38-39-26-52(10,11)24-25-57(39,51(60)61)44(62-16)27-56(38,55)15/h52-67,88,90-101,103-104,108-109,111-121,124-141H,49-51,68-87,89H2,1-48H3;35-49,62-68,72-79,82-91H,33-34,50-61H2,1-32H3;18,29-36,39-50H,17,19-28H2,1-16H3,(H,60,61)/t90-,91-,92+,93-,94-,95+,96?,97?,98+,99?,100?,101?,103?,104?,108-,109-,111?,112?,113-,114-,115+,116+,117+,118+,119?,120-,121?,124?,125+,126?,127?,128-,129?,130-,131?,132?,133?,134?,135-,136-,137-,138-,139-,140+,141-,149?,150+,151-,152+,153?,154+;62-,63-,64?,65?,66?,67?,68?,72-,73-,74-,75-,76?,77+,78+,79+,82+,83?,84?,85-,86?,87?,88?,89-,90-,91-,97?;30-,31+,32+,33-,34?,35?,36-,39?,40?,41-,42?,43+,44?,45?,46+,47?,48+,49+,50-,53?,54-,55+,56-,57-/m001/s1
InChIKeyGFSGDRGEFWBMOY-BRWDNNLOSA-N
XLogP62.81
TPSA698.58 Ų
H-Bond Donors1
H-Bond Acceptors65
Rotatable Bonds103
Heavy Atoms382
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005494.09
LogP ≤ 562.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1065

Analyze (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate?
The IUPAC name of (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate (CID 158242489) is (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate.
What is the SMILES notation for (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate?
The canonical SMILES for (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate is CCC1O[C@@H](OC2[C@H](O[C@H]3CCC4(C)C5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)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(C)[C@H](OC(=O)C[C@H](C[C@H](OC(=O)C[C@H](C[C@H](OC8(C)CO[C@H](CO[Si](C)(C)C(C)(C)C)C8O[Si](C)(C)C(C)(C)C)[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]9OC[C@@H](OCc%10ccccc%10)C(OCc%10ccccc%10)C9C)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[C@H]1C(C)OCC(O[C@@H]2OC(C)[C@H](O[C@@H]3OC[C@@H](OCc4ccccc4)C(O[C@@H]4OC[C@@H](OCc5ccccc5)C(OCc5ccccc5)C4C)C3C)C3OC(C)(C)OC32)C1C)O[Si](C)(C)C(C)(C)C)OC(=O)C[C@H](C[C@H](OC1(C)CO[C@H](CO[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)[C@@H](C)CC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate?
The InChIKey is GFSGDRGEFWBMOY-BRWDNNLOSA-N. The full InChI is InChI=1S/C154H254O33Si4.C97H164O22Si4.C57H92O11/c1-49-90(4)113(171-122(157)77-109(186-190(45,46)145(25,26)27)76-114(91(5)50-2)182-153(39)89-167-117(87-168-188(41,42)143(19,20)21)134(153)187-191(47,48)146(28,29)30)75-108(185-189(43,44)144(22,23)24)78-123(158)174-125-99(13)129(178-141-133-131(183-148(33,34)184-133)130(104(18)170-141)179-137-101(15)127(116(86-166-137)162-83-106-63-57-53-58-64-106)176-136-100(14)126(163-84-107-65-59-54-60-66-107)115(85-165-136)161-82-105-61-55-52-56-62-105)139(169-103(125)17)181-142(159)154-74-73-147(31,32)79-111(154)110-67-68-119-149(35)71-70-120(150(36,88-155)118(149)69-72-151(119,37)152(110,38)80-121(154)160-40)173-140-132(180-138-97(11)94(8)95(9)112(51-3)172-138)128(98(12)124(175-140)102(16)156)177-135-96(10)93(7)92(6)81-164-135;1-33-62(3)74(109-80(98)52-73(118-122(29,30)94(16,17)18)51-75(63(4)34-2)114-97(24)61-106-79(60-107-120(25,26)92(10,11)12)88(97)119-123(31,32)95(19,20)21)50-72(117-121(27,28)93(13,14)15)53-81(99)111-82-64(5)76(57-100-67(82)8)110-91-87-86(115-96(22,23)116-87)85(68(9)108-91)113-90-66(7)84(78(59-105-90)102-55-70-46-40-36-41-47-70)112-89-65(6)83(103-56-71-48-42-37-43-49-71)77(58-104-89)101-54-69-44-38-35-39-45-69;1-17-40-33(5)32(4)35(7)49(64-40)68-47-46(67-48-34(6)31(3)30(2)28-63-48)36(8)45(37(9)59)66-50(47)65-43-21-22-53(12)41(54(43,13)29-58)20-23-55(14)42(53)19-18-38-39-26-52(10,11)24-25-57(39,51(60)61)44(62-16)27-56(38,55)15/h52-67,88,90-101,103-104,108-109,111-121,124-141H,49-51,68-87,89H2,1-48H3;35-49,62-68,72-79,82-91H,33-34,50-61H2,1-32H3;18,29-36,39-50H,17,19-28H2,1-16H3,(H,60,61)/t90-,91-,92+,93-,94-,95+,96?,97?,98+,99?,100?,101?,103?,104?,108-,109-,111?,112?,113-,114-,115+,116+,117+,118+,119?,120-,121?,124?,125+,126?,127?,128-,129?,130-,131?,132?,133?,134?,135-,136-,137-,138-,139-,140+,141-,149?,150+,151-,152+,153?,154+;62-,63-,64?,65?,66?,67?,68?,72-,73-,74-,75-,76?,77+,78+,79+,82+,83?,84?,85-,86?,87?,88?,89-,90-,91-,97?;30-,31+,32+,33-,34?,35?,36-,39?,40?,41-,42?,43+,44?,45?,46+,47?,48+,49+,50-,53?,54-,55+,56-,57-/m001/s1.
What are the key properties of (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate?
(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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate has a molecular weight of 5494.09 g/mol, XLogP of 62.81, 103 rotatable bonds, 1 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid;[(2S,5R)-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoyl]oxy-4,6-dimethyl-3-[[(4S,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]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;[(3R)-2,4-dimethyl-5-[[(4R,7S)-2,2,6-trimethyl-7-[(2S,5R)-3-methyl-4-[(2S,5R)-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]oxan-3-yl] (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-3-yl]oxy-6-methyloctanoyl]oxy-6-methyloctanoate is sourced from PubChem (CID 158242489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).