[(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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

C156H258O31Si4 — CID 89368801

IUPAC[(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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
SMILESCCC1O[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](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)C[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)CC87)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
InChIInChI=1S/C156H258O31Si4/c1-49-91(4)116(174-141-103(16)131(187-191(47,48)149(29,30)31)120(175-141)88-169-189(43,44)147(23,24)25)75-110(89-188(41,42)146(20,21)22)76-125(159)172-117(92(5)50-2)77-111(186-190(45,46)148(26,27)28)78-126(160)177-128-100(13)133(181-142-112-79-151(34,35)185-135(112)134(106(19)170-142)182-139-102(15)130(119(87-168-139)164-84-108-63-57-53-58-64-108)179-138-101(14)129(165-85-109-65-59-54-60-66-109)118(86-167-138)163-83-107-61-55-52-56-62-107)143(171-105(128)18)184-145(161)156-74-73-150(32,33)80-114(156)113-67-68-122-152(36)71-70-123(153(37,90-157)121(152)69-72-154(122,38)155(113,39)81-124(156)162-40)176-144-136(183-140-98(11)95(8)96(9)115(51-3)173-140)132(99(12)127(178-144)104(17)158)180-137-97(10)94(7)93(6)82-166-137/h52-67,90-103,105-106,110-112,114-124,127-144H,49-51,68-89H2,1-48H3/t91-,92-,93+,94-,95-,96+,97?,98?,99+,100?,101?,102?,103?,105?,106?,110-,111-,112?,114?,115?,116-,117-,118+,119+,120-,121+,122?,123-,124?,127?,128+,129?,130?,131?,132-,133?,134-,135?,136?,137-,138-,139-,140-,141+,142-,143-,144+,152?,153+,154-,155+,156+/m0/s1
InChIKeyLPQQXXSALLYYNV-RZAXPOCLSA-N
MW2742.09 g/mol
LogP32.90
Rot. Bonds52

About [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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

[(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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 (PubChem CID 89368801) has the molecular formula C156H258O31Si4 and a molecular weight of 2742.09 g/mol. Its IUPAC name is [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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.

Molecular Properties

Compound Name[(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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
PubChem CID89368801
Molecular FormulaC156H258O31Si4
Molecular Weight2742.09 g/mol
Exact Mass2739.77
IUPAC Name[(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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
SMILESCCC1O[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](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)C[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)CC87)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
InChIInChI=1S/C156H258O31Si4/c1-49-91(4)116(174-141-103(16)131(187-191(47,48)149(29,30)31)120(175-141)88-169-189(43,44)147(23,24)25)75-110(89-188(41,42)146(20,21)22)76-125(159)172-117(92(5)50-2)77-111(186-190(45,46)148(26,27)28)78-126(160)177-128-100(13)133(181-142-112-79-151(34,35)185-135(112)134(106(19)170-142)182-139-102(15)130(119(87-168-139)164-84-108-63-57-53-58-64-108)179-138-101(14)129(165-85-109-65-59-54-60-66-109)118(86-167-138)163-83-107-61-55-52-56-62-107)143(171-105(128)18)184-145(161)156-74-73-150(32,33)80-114(156)113-67-68-122-152(36)71-70-123(153(37,90-157)121(152)69-72-154(122,38)155(113,39)81-124(156)162-40)176-144-136(183-140-98(11)95(8)96(9)115(51-3)173-140)132(99(12)127(178-144)104(17)158)180-137-97(10)94(7)93(6)82-166-137/h52-67,90-103,105-106,110-112,114-124,127-144H,49-51,68-89H2,1-48H3/t91-,92-,93+,94-,95-,96+,97?,98?,99+,100?,101?,102?,103?,105?,106?,110-,111-,112?,114?,115?,116-,117-,118+,119+,120-,121+,122?,123-,124?,127?,128+,129?,130?,131?,132-,133?,134-,135?,136?,137-,138-,139-,140-,141+,142-,143-,144+,152?,153+,154-,155+,156+/m0/s1
InChIKeyLPQQXXSALLYYNV-RZAXPOCLSA-N
XLogP32.90
TPSA325.33 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds52
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002742.09
LogP ≤ 532.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Analyze [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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 with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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?
The IUPAC name of [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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 (CID 89368801) is [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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.
What is the SMILES notation for [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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?
The canonical SMILES for [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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 is 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](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)C[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)CC87)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.
What is the InChIKey of [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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?
The InChIKey is LPQQXXSALLYYNV-RZAXPOCLSA-N. The full InChI is InChI=1S/C156H258O31Si4/c1-49-91(4)116(174-141-103(16)131(187-191(47,48)149(29,30)31)120(175-141)88-169-189(43,44)147(23,24)25)75-110(89-188(41,42)146(20,21)22)76-125(159)172-117(92(5)50-2)77-111(186-190(45,46)148(26,27)28)78-126(160)177-128-100(13)133(181-142-112-79-151(34,35)185-135(112)134(106(19)170-142)182-139-102(15)130(119(87-168-139)164-84-108-63-57-53-58-64-108)179-138-101(14)129(165-85-109-65-59-54-60-66-109)118(86-167-138)163-83-107-61-55-52-56-62-107)143(171-105(128)18)184-145(161)156-74-73-150(32,33)80-114(156)113-67-68-122-152(36)71-70-123(153(37,90-157)121(152)69-72-154(122,38)155(113,39)81-124(156)162-40)176-144-136(183-140-98(11)95(8)96(9)115(51-3)173-140)132(99(12)127(178-144)104(17)158)180-137-97(10)94(7)93(6)82-166-137/h52-67,90-103,105-106,110-112,114-124,127-144H,49-51,68-89H2,1-48H3/t91-,92-,93+,94-,95-,96+,97?,98?,99+,100?,101?,102?,103?,105?,106?,110-,111-,112?,114?,115?,116-,117-,118+,119+,120-,121+,122?,123-,124?,127?,128+,129?,130?,131?,132-,133?,134-,135?,136?,137-,138-,139-,140-,141+,142-,143-,144+,152?,153+,154-,155+,156+/m0/s1.
What are the key properties of [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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?
[(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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 has a molecular weight of 2742.09 g/mol, XLogP of 32.90, 52 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[(3S,5S,6S)-5-[(3S,5S,6S)-3-[[tert-butyl(dimethyl)silyl]methyl]-5-[(2R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]oxy-6-methyloctanoyl]oxy-3-[tert-butyl(dimethyl)silyl]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-3,3a,4,6,7,7a-hexahydrofuro[3,2-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 is sourced from PubChem (CID 89368801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).