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| CAS No.: | 24730-10-7 |
|---|---|
| Name: | Dihydroergocristine mesylate |
| Molecular Structure: | |
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| Formula: | C36H45N5O8S |
| Molecular Weight: | 707.848 |
| Synonyms: | Ergocristine,9,10-dihydro-, monomethanesulfonate (salt) (8CI);Ergocristine, dihydro-,methanesulfonate (6CI,7CI);Ergotaman-3',6',18-trione,9,10-dihydro-12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'a,10a)-, monomethanesulfonate (salt) (9CI);9,10-Dihydroergocristine methanesulfonate;Dihydroergocristine methanesulfonate; |
| EINECS: | 246-434-6 |
| Melting Point: | 210 °C |
| Boiling Point: | 899.3 °C at 760 mmHg |
| Flash Point: | 497.7 °C |
| Solubility: | H2O: 10 mg/mL |
| Appearance: | White or almost white, fine crystalline powder. |
| Transport Information: | UN 1544 6 |
| PSA: | 180.96000 |
| LogP: | 3.50660 |
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Specification
The Dihydroergocristine mesylate is an organic compound with the formula C36H45N5O8S. The systematic name of this chemical is (5'α,10α)-5'-benzyl-12'-hydroxy-3',6',18-trioxo-2'-(propan-2-yl)-9,10-dihydroergotaman methanesulfonate (1:1). With the CAS registry number 24730-10-7, it is also named as 9,10-Dihydroergocristine methanesulfonate. The product's categories are Organics; Did - Dindrugs of Abuse; ErgotamineForensic and Veterinary Standards; AlkaloidsAlphabetic; Chemical Structure; D; Drugs of Abuse; Drugs & Metabolites; Neat Compounds; Serotonin Receptor. Besides, it should be stored in a closed cool and dry place.
Physical properties about Dihydroergocristine mesylate are: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 0.01; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.75; (8)ACD/KOC (pH 7.4): 1.69; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 87.56 Å2; (13)Flash Point: 497.7 °C; (14)Enthalpy of Vaporization: 136.95 kJ/mol; (15)Boiling Point: 899.3 °C at 760 mmHg; (16)Vapour Pressure: 8.49E-35 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)C.O=C3N1CCC[C@H]1[C@]2(O)O[C@](C(=O)N2[C@H]3Cc4ccccc4)(NC(=O)[C@@H]7C[C@@H]8c5cccc6c5c(cn6)C[C@H]8N(C)C7)C(C)C
(2)InChI: InChI=1/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
(3)InChIKey: SPXACGZWWVIDGR-SPZWACKZBT
(4)Std. InChI: InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1
(5)Std. InChIKey: SPXACGZWWVIDGR-SPZWACKZSA-N