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| CAS No.: | 134404-52-7 |
|---|---|
| Name: | Seocalcitol |
| Molecular Structure: | |
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| Formula: | C30H46O3 |
| Molecular Weight: | 454.693 |
| Synonyms: | 1(S),3(R)-Dihydroxy-20(R)-(5'-ethyl-5'-hydroxyhepta-1'(E),3'(E)-dien-1'-yl)-9,10-secopregna-5(Z),7(E),10(19)-triene; |
| Density: | 1.06 g/cm3 |
| Melting Point: | 123-125° |
| Boiling Point: | 608.5 °C at 760 mmHg |
| Flash Point: | 252.3 °C |
| PSA: | 60.69000 |
| LogP: | 6.42700 |
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Specification
The Seocalcitol, with the CAS registry number of 134404-52-7, is also known as 1(S),3(R)-Dihydroxy-20(R)-(5'-ethyl-5'-hydroxyhepta-1'(E),3'(E)-dien-1'-yl)-9,10-secopregna-5(Z),7(E),10(19)-triene. This chemical's molecular formula is C30H46O3 and molecular weight is 454.68. What's more, its IUPAC name is (1R,3S,5E)-5-[(2Z)-2-[(1R,3αS,7αR)-1-[(2R,3E,5E)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7α-methyl-2,3,3α,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol. This chemical's classification codes are Antineoplastic agents; Immunologic Factors; Immunosuppressive agents.
Physical properties about the Seocalcitol are: (1)ACD/LogP: 7.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.02; (4)ACD/LogD (pH 7.4): 7.02; (5)ACD/BCF (pH 5.5): 127679.47; (6)ACD/BCF (pH 7.4): 127679.47; (7)ACD/KOC (pH 5.5): 157231.44; (8)ACD/KOC (pH 7.4): 157231.44; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 60.69 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 138.06 cm3; (15)Molar Volume: 426.8 cm3; (16)Surface Tension: 44.9 dyne/cm; (17)Density: 1.06 g/cm3; (18)Flash Point: 252.3 °C; (19)Enthalpy of Vaporization: 103.69 kJ/mol; (20)Boiling Point: 608.5 °C at 760 mmHg; (21)Vapour Pressure: 2.4E-17 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:O[C@@H]3C/C(=C\C=C2/CCC[C@@]1(C)[C@H]2CC[C@@H]1[C@H](C)\C=C\C=C\C(O)(CC)CC)C(=C)[C@@H](O)C3
(2) InChI:InChI=1/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14+/t21-,25-,26-,27+,28+,29-/m1/s1
(3) InChIKey:LVLLALCJVJNGQQ-VCEWRGPYBS