3-O-Acetyl-16alpha-hydroxytrametenolic acid

CAS	168293-13-8
Synonyms	Trametenolic acid, 3-O-acetyl-16-alpha-hydroxy-
IUPAC Name	(2R)-2-[(3S,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-methylhept-5-enoic acid
Molecular Weight	514.75
Molecular Formula	C32H50O5
Canonical SMILES	CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
InChI	InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25?,26+,27+,30-,31-,32+/m1/s1
InChI Key	SRDNLMOBFKJOSD-COLBUHOESA-N
Boiling Point	606.9±55.0 °C
Melting Point	>300 °C
Purity	98%
Density	1.11±0.1 g/ml
pKa	4.65±0.10
Appearance	Solid