AG002X86

29070-92-6 | (3β,16α)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid

AG002X86

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CAS Number	29070-92-6
Catalog Number	AG002X86(AGN-PC-0R4T9X)
Chemical Name	(3β,16α)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid
IUPAC Name	(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
InChI	InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
InChI Key	VDYCLYGKCGVBHN-DRCQUEPLSA-N
MDL Number	MFCD00238657
Molecular Formula	C33H52O5
Molecular Weight	528.7630
SMILES	C[C@]12[C@@](C)([C@@]([C@@H](CCC(C(C)C)=C)C(O)=O)([C@H](O)C1)[H])CCC3=C2CC[C@@]4([C@]3(C)CC[C@H](OC(C)=O)C4(C)C)[H]
UNII	X2FCK16QAH
Synonyms	pachymic acid, Pachymic acid, 29070-92-6, UNII-X2FCK16QAH, X2FCK16QAH, CHEMBL468034, CHEBI:80885, Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-, Pachymic-acid, CCRIS 7792, AC1NUNKC, 3-O-Acetyltumulosic acid, (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid, EBD31800, HY-N0371, ZINC5369099, BDBM50292363, MFCD00238657, AKOS030526129, CS-5368, SC-15896, FT-0689330, N2581, X1198, C17044, 070P926, Q-100369, (3b,16a)-3-(Acetyloxy)-16-hydroxy-24-methylenelanost-8-en-21-oic acid, Pachymicacid, C33H52O5, ACN-035381, C33-H52-O5, CID5484385, C102487,

Complexity	1020
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	528.381g/mol
Formal Charge	0
Heavy Atom Count	38
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	528.774g/mol
Monoisotopic Mass	528.381g/mol
Rotatable Bond Count	8
Topological Polar Surface Area	83.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	7.2

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