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| CAS No.: | 69063-86-1 |
|---|---|
| Name: | Cafergot |
| Molecular Structure: | |
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| Formula: | C45H51N9O12 |
| Molecular Weight: | 909.9395 |
| Synonyms: | Cafergamine; |
| Boiling Point: | 882.6 °C at 760 mmHg |
| Flash Point: | 487.6 °C |
| PSA: | 278.35000 |
| LogP: | 0.17290 |
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- Total:16 Page 1 of 1 1
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Specification
The Cafergot, with the CAS registry number of 69063-86-1, is also known as Cafergamine. This chemical's molecular formula is C45H51N9O12 and molecular weight is 909.939540. This chemical's classification codes are Drug / Therapeutic Agent, Human Data, Reproductive Effect.
Physical properties about the Cafergot are: (1)ACD/LogP: 3.04; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 2.67; (5)ACD/BCF (pH 5.5): 1.2; (6)ACD/BCF (pH 7.4): 51.19; (7)ACD/KOC (pH 5.5): 10.75; (8)ACD/KOC (pH 7.4): 456.79; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.33 Å2; (13)Flash Point: 487.6 °C; (14)Enthalpy of Vaporization: 128.29 kJ/mol; (15)Boiling Point: 882.6 °C at 760 mmHg; (16)Vapour Pressure: 1.03E-31 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)[C@@H](O)[C@H](O)C(=O)O.O=C2N(c1ncn(c1C(=O)N2C)C)C.O=C3N1CCCC1C2O[C@](C(=O)N2[C@H]3Cc4ccccc4)(NC(=O)[C@@H]8/C=C7/c5cccc6c5c(cn6)C[C@H]7N(C)C8)C
(2) InChI: InChI=1/C33H35N5O4.C8H10N4O2.C4H6O6/c1-33(32(41)38-27(14-19-8-4-3-5-9-19)30(40)37-13-7-12-25(37)31(38)42-33)35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-26(23)36(2)18-21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,31,34H,7,12-14,16,18H2,1-2H3,(H,35,39);4H,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-,25?,26-,27+,31?,33-;;1-,2-/m1.0/s1
(3) InChIKey: DNYHHPGATRPVJR-HKVNKYADBV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| women | TDLo | rectal | 5120ug/kg/32D (5.12mg/kg) | VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION | Human Toxicology. Vol. 5, Pg. 61, 1986. Link to PubMed |