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2530-07-6

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Basic Information
CAS No.: 2530-07-6
Name: TIGOGENIN ACETATE
Article Data: 24
Molecular Structure:
Molecular Structure of 2530-07-6 (TIGOGENIN ACETATE)
Formula: C29H46O4
Molecular Weight: 458.682
Synonyms: 5a-Spirostan-3b-ol, acetate, (25R)- (8CI);Tigogenin acetate (6CI,7CI);O-Acetyltigogenin;
EINECS: 219-777-4
Density: 1.11 g/cm3
Boiling Point: 527.5 °C at 760 mmHg
Flash Point: 221.8 °C
PSA: 44.76000
LogP: 6.36460
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Specification

This chemical is called Spirostan-3-ol,acetate, (3beta,5alpha,25R)-, and its systematic name is (3beta,5alpha,25R)-Spirostan-3-yl acetate. With the molecular formula of C29H46O4, its molecular weight is 458.67. The CAS registry number of this chemical is 2530-07-6.

Other characteristics of the Spirostan-3-ol,acetate, (3beta,5alpha,25R)- can be summarised as followings: (1)ACD/LogP: 7.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.1; (4)ACD/LogD (pH 7.4): 7.1; (5)ACD/BCF (pH 5.5): 146958.55; (6)ACD/BCF (pH 7.4): 146958.55; (7)ACD/KOC (pH 5.5): 173882.3; (8)ACD/KOC (pH 7.4): 173882.3; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 129.23 cm3; (15)Molar Volume: 412 cm3; (16)Polarizability: 51.23×10-24cm3; (17)Surface Tension: 42.4 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 221.8 °C; (20)Enthalpy of Vaporization: 80.21 kJ/mol; (21)Boiling Point: 527.5 °C at 760 mmHg; (22)Vapour Pressure: 3.23E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES:O=C(O[C@H]6CC[C@@]5(C)[C@@H](CC[C@@H]3[C@@H]5CC[C@@]4([C@@H]2[C@@H](O[C@@]1(OC[C@@H](CC1)C)[C@H]2C)C[C@@H]34)C)C6)C
2.InChI: InChI=1/C29H46O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h17-18,20-26H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
3.InChIKey: LVRAKYNQYKVPIK-OMRXZHHXBK