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20137-14-8

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Basic Information
CAS No.: 20137-14-8
Name: MAKISTERONE A
Molecular Structure:
Molecular Structure of 20137-14-8 (MAKISTERONE A)
Formula: C28H46O6
Molecular Weight: 478.66
Synonyms: 5b-Ergost-7-en-6-one, 2b,3b,14,20,22,25-hexahydroxy-, (22R)- (8CI);Makisteron A;Makisterone A;
Density: 1.212 g/cm3
Boiling Point: 644.838 °C at 760 mmHg
Flash Point: 357.783 °C
PSA: 118.22000
LogP: 2.98510
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Specification

The CAS register number of Ergost-7-en-6-one,2,3,14,20,22,25-hexahydroxy-, (2b,3b,5b,22R,24R)- is 20137-14-8. It also can be called as (2β,3β,5β,22R,24R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one and the IUPAC name about this chemical is (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one. The molecular formula about this chemical is C28H46O6 and the molecular weight is 478.66.

Physical properties about Ergost-7-en-6-one,2,3,14,20,22,25-hexahydroxy-, (2b,3b,5b,22R,24R)- are: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.788; (4)ACD/LogD (pH 7.4): 1.788; (5)ACD/BCF (pH 5.5): 13.451; (6)ACD/BCF (pH 7.4): 13.451; (7)ACD/KOC (pH 5.5): 223.658; (8)ACD/KOC (pH 7.4): 223.657; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 118.22Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 130.855 cm3; (15)Molar Volume: 394.873 cm3; (16)Polarizability: 51.875x10-24cm3; (17)Surface Tension: 55.285 dyne/cm; (18)Flash Point: 357.783 °C; (19)Enthalpy of Vaporization: 108.966 kJ/mol; (20)Boiling Point: 644.838 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)C
(2)InChI: InChI=1/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1 ; (3)InChIKey: KQBCIGPPRFLKLS-GNTNVKQKBP
(4)Std. InChI: InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3/t16-,17+,19+,21-,22+,23+,24-,25-,26-,27-,28-/m1/s1
(5)Std. InChIKey: KQBCIGPPRFLKLS-GNTNVKQKSA-N