Triptoquinone B

Catalog Number	ACM142937506-1
CAS Number	142937-50-6
Synonyms	(+)-Triptoquinone B
IUPAC Name	(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione
Molecular Weight	330.42
Molecular Formula	C20H26O4
Canonical SMILES	O=C1C(C(C)C)=CC(C([C@@]2(C)CC3)=C1CC[C@@]2([H])[C@@](C)(CO)C3=O)=O
InChI	InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1
InChI Key	RYYRZMIBKOKIRO-UIAACRFSSA-N
Purity	98%
Appearance	Powder
Complexity	696
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Exact Mass	330.18310931
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isomeric SMILES	CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C
Monoisotopic Mass	330.18310931
PhysicalState	Powder
Rotatable Bond Count	2
Topological Polar Surface Area	71.4 Ų

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