AG00ECEH

631-01-6 | (3beta,4alpha,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid

AG00ECEH

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CAS Number	631-01-6
Catalog Number	AG00ECEH(AGN-PC-0T77FB)
Chemical Name	(3beta,4alpha,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid
EC Number	211-149-8
IUPAC Name	(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-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
InChI	InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
InChI Key	MQUFAARYGOUYEV-UAWZMHPWSA-N
MDL Number	MFCD22479218
Molecular Formula	C30H46O5
Molecular Weight	486.6832
SMILES	C[C@@]4(C=O)[C@@H](O)CC[C@]5(C)[C@@]3([H])CC=C2[C@@]1([H])CC(C)(C)CC[C@@]([C@@](O)=O)1[C@H](O)C[C@](C)2[C@@](C)3CCC45
UNII	69O8E4G02B
Synonyms	3 beta,16 alpha-dihydroxy-23-oxoolean-12-en-28-oic acid, quillaic acid, quillaja sapogenin, Quillaic acid, 631-01-6, quillaja sapogenin, UNII-69O8E4G02B, CHEBI:8710, 69O8E4G02B, (3beta,4alpha,16alpha)-3,16-Dihydroxy-23-oxoolean-12-en-28-oic acid, 3beta,16alpha-dihydroxy-23-oxoolean-12-en-28-oic acid, quillaic-acid, EINECS 211-149-8, AC1L2RL5, AC1Q5QZ6, SCHEMBL867115, CHEMBL260060, Quillaic acid(Quillaja sapogenin), HY-N0839, ZINC4097834, MFCD22479218, AKOS032949114, ACN-035761, CS-3007, LMPR0106150037, AS-35340, SC-96852, C08972, (3beta,16alpha)-3,16-dihydroxy-23-oxoolean-12-en-28-oic acid, (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-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, (4aR,5R,6aS,6bR,8aR,9S,10S,12aR,12bR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid, C30H46O5, AR-1L2905, CID101810, C30-H46-O5, Olean-12-en-28-oic acid, 3.beta.,16.beta.-dihydroxy-23-oxo-, Olean-12-en-28-oic acid, 3,16-dihydroxy-23-oxo-, (3.beta.,4.alpha.,16.alpha.)-, 63978-68-7,

Complexity	970
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	486.335g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	486.693g/mol
Monoisotopic Mass	486.335g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	94.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number