Rosamultin

Category	Human immunodeficiency Virus (HIV)
CAS	88515-58-6
Description	Rosamultin is a natural compound isolated from the roots of Rosa rugosa.

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Synonyms	Rosamultin; 88515-58-6; Rosamutin; CHEMBL501885; HY-N2565
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular Weight	650.85
Molecular Formula	C36H58O10
Canonical SMILES	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI	InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1
InChIKey	MLKQAGPAYHTNQQ-BRDPIYJESA-N
Boiling Point	741.5ºC at 760 mmHg
Flash Point	223.6ºC
Purity	99.00%
Density	1.31g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Powder
Storage	4°C, protect from light * In solvent : -80°C, 6 months -20°C, 1 month (protect from light)
Complexity	1250
Exact Mass	650.40299804
Index Of Refraction	1.604
In Vitro	Rosamultin isolated from the root of R. rugosa inhibits HIV-1 protease by 53% at a concentration of 100 μM.
PSA	177.14000
Target	HIV Protease
XLogP3-AA	3.2