L-3-Hydroxy-N-methylmorphinan dihydrate

The L-3-Hydroxy-N-methylmorphinan dihydrate, with the CAS registry number 5985-38-6, is also known as Dromoran. Its EINECS number is 204-753-8. This chemical's molecular formula is C₂₁H₃₃NO₉ and molecular weight is 443.49. What's more, its systematic name is 17-methylmorphinan-3-ol 2,3-dihydroxybutanedioate hydrate (1:1:2). Its classification codes are: Analgesic [narcotic]; Drug / Therapeutic Agent.

Physical properties of L-3-Hydroxy-N-methylmorphinan dihydrate are: (1)# of Rule of 5 Violations: 2; (2)ACD/LogD (pH 5.5): -4; (3)ACD/LogD (pH 7.4): -4; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 10; (9)#H bond donors: 9; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 138.53 Å²; (12)Flash Point: 412.8 °C; (13)Enthalpy of Vaporization: 116.01 kJ/mol; (14)Boiling Point: 759 °C at 760 mmHg; (15)Vapour Pressure: 3.25E-24 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical at low levels may cause damage to health. It may catch fire in contact with air, only need brief contact with an ignition source. It has a very low flash point or evolves highly flammable gases in contact with water. This product impair fertility. It is harmful by inhalation and in contact with skin. What's more, it is toxic if swallowed. It may also cause sensitisation by inhalation and skin contact. You should be careful about it, because it is toxic and may cause very serious irreversible effects through inhalation, in contact with skin and if swallowed.

It is highly flammable. Please avoid exposure - obtain special instructions before use. Do not breathe dust. When using it, you need wear suitable protective clothing and gloves. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible). Finally, keep away from sources of ignition - No smoking and remember to keep container tightly closed.

You can still convert the following datas into molecular structure:
(1)SMILES: O.O.OC(=O)[C@H](O)[C@@H](O)C(O)=O.Oc3ccc4C[C@H]1N(C)CC[C@@]2(CCCC[C@@H]12)c4c3
(2)Std. InChI: InChI=1S/C17H23NO.C4H6O6.2H2O/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;5-1(3(7)8)2(6)4(9)10;;/h5-6,11,14,16,19H,2-4,7-10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10);2*1H2/t14-,16+,17+;1-,2-;;/m01../s1
(3)Std. InChIKey: UMZNDVASJKIQCB-QLFXFZCRSA-N

The toxicity data is as follows: