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139713-80-7

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Basic Information
CAS No.: 139713-80-7
Name: 16-Hydroxytriptolide
Article Data: 2
Molecular Structure:
Molecular Structure of 139713-80-7 (16-Hydroxytriptolide)
Formula: C20H24O7
Molecular Weight: 376.406
Synonyms: Triptolide,16-hydroxy-, (15S)-;(15S)-16-Hydroxytriptolide;16-Hydroxytriptolide;16-Hydroxytryptolide;Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one,3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-6a-(2-hydroxy-1-methylethyl)-,[3bS-[3ba,4aa,5aR*,6b,6ab(R*),7ab,7ba,8aR*,8ba]]-;
Density: 1.56 g/cm3
Melting Point: 232-233.5 °C
Boiling Point: 659.7 °C at 760 mmHg
Flash Point: 241.8 °C
PSA: 104.35000
LogP: 0.07550
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Specification

The 16-Hydroxytriptolide, with the CAS registry number 139713-80-7, is also known as Triptolide, 16-hydroxy-, (15S)-. This chemical's molecular formula is C20H24O7 and molecular weight is 376.40. Its systematic name is called (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-6a-[(2S)-1-hydroxypropan-2-yl]-8b-methyl-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one.

Physical properties of 16-Hydroxytriptolide: (1)ACD/LogP: -0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.1; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.01; (8)ACD/KOC (pH 7.4): 21.01; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.67; (13)Molar Refractivity: 89.86 cm3; (14)Molar Volume: 240.2 cm3; (15)Surface Tension: 71.3 dyne/cm; (16)Density: 1.56 g/cm3; (17)Flash Point: 241.8 °C; (18)Enthalpy of Vaporization: 111.15 kJ/mol; (19)Boiling Point: 659.7 °C at 760 mmHg; (20)Vapour Pressure: 3.31E-20 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1OC/C4=C/1CC[C@@]5([C@]76O[C@H]7[C@@H]2O[C@]2([C@@H](C)CO)[C@@H](O)[C@@]63O[C@H]3C[C@@H]45)C
(2)InChI: InChI=1/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8-,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
(3)InChIKey: HPTCYMNPHWXVLA-UBBHAYRHBI