(3S,4AR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

Catalog No. :: ACVTBE476
CAS No. :: 1459719-53-9
Molecular Formula :: C42H68O16
Molecular Weight :: 828.99

IUPAC Name:(3S,4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

(3S,4AR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid structure diagram

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Product Name	(3S,4AR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
IUPAC Name	(3S,4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
Molecular Formula	C42H68O16
Molecular Weight	828.99
SMILES	CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]2(C(=O)O)C[C@@H]1O
InChI Key	IRXSNGAQRPMOKM-SWZPWMQVSA-N
Synonym	Platycogenin A;Olean-12-en-28-oic acid, 3,16-bis(β-D-glucopyranosyloxy)-2,21-dihydroxy-, (2β,3β,16β,21β)-;Platycodon A
CAS No.	1459719-53-9

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ACVTBE4761459719-53-9

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(3S,4AR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

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1. ACVTBE476 Molecular Building Block Synthetic Route

2. ACVTBE476 Molecular Building Block Synthetic Route

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(3S,4AR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-3,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-5,10-bis(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

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Synthetic Route by SureRoute

(2S,3R,4S,4aR,6aR,8aR,12aS,14aR,14bR)-2-hydroxy-4,6a,11,11,14b-pentamethyl-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2,3,4,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a,14b-octadecahydropicene-4,8a(1H)-dicarboxylic acid

Bernardioside a

(4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid

Ecliptasaponin D

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