[(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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

C154H254O33Si4 — CID 58537559

IUPAC[(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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](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
InChIInChI=1S/C154H254O33Si4/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/h52-67,88,90-101,103-104,108-109,111-121,124-141H,49-51,68-87,89H2,1-48H3/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+/m0/s1
InChIKeyLALKRILTWQPEIZ-ZEONDJARSA-N
MW2746.04 g/mol
LogP31.30
Rot. Bonds52

About [(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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 58537559) has the molecular formula C154H254O33Si4 and a molecular weight of 2746.04 g/mol. Its IUPAC name is [(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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 CID58537559
Molecular FormulaC154H254O33Si4
Molecular Weight2746.04 g/mol
Exact Mass2743.73
IUPAC Name[(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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](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
InChIInChI=1S/C154H254O33Si4/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/h52-67,88,90-101,103-104,108-109,111-121,124-141H,49-51,68-87,89H2,1-48H3/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+/m0/s1
InChIKeyLALKRILTWQPEIZ-ZEONDJARSA-N
XLogP31.30
TPSA343.79 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds52
Heavy Atoms191
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002746.04
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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 58537559) is [(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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](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.
What is the InChIKey of [(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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 LALKRILTWQPEIZ-ZEONDJARSA-N. The full InChI is InChI=1S/C154H254O33Si4/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/h52-67,88,90-101,103-104,108-109,111-121,124-141H,49-51,68-87,89H2,1-48H3/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+/m0/s1.
What are the key properties of [(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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)-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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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 2746.04 g/mol, XLogP of 31.30, 52 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(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,5S)-3-methyl-4-[(2S,5S)-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,5R)-6-acetyl-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-5-methyl-4-[(2S,4S,5R)-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 58537559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).