CAS No.39791-20-3,Nilestriol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	39791-20-3
Name:	Nilestriol
Article Data:	5

Formula:	C₂₅H₃₂O₃
Molecular Weight:	380.527
Synonyms:	3-(Cyclopentyloxy)-17alpha-ethinyl-1,3,5(10)-estratrien-16alpha,17beta-diol;Nylestriol;19-Norpregna-1,3,5(10)-trien-20-yne-16,17-diol,3-(cyclopentyloxy)-, (16a,17a)-;17alpha-Ethynylestra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-cyclopentyl ether;
Density:	1.212 g/cm³
Melting Point:	162-165 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
Boiling Point:	521.732 °C at 760 mmHg
Flash Point:	269.334 °C
PSA:	49.69000
LogP:	4.19920

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Specification

The Nilestriol, with the CAS registry number 39791-20-3, is also known as 3-(Cyclopentyloxy)-17alpha-ethinyl-1,3,5(10)-estratrien-16alpha,17beta-diol. This chemical's molecular formula is C₂₅H₃₂O₃ and molecular weight is 380.52. What's more, its systematic name is (16α,17β)-3-(Cyclopentyloxy)-17-ethynylestra-1,3,5(10)-triene-16,17-diol. Its classification code is Estrogen. This chemical is estrogenic hormone medicine, and it is used to treat involutional climacterium condensation disease caused for the lack of estrogen.

Physical properties of Nilestriol are: (1)ACD/LogP: 4.976; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.98; (4)ACD/LogD (pH 7.4): 4.98; (5)ACD/BCF (pH 5.5): 3564.20; (6)ACD/BCF (pH 7.4): 3564.18; (7)ACD/KOC (pH 5.5): 12136.37; (8)ACD/KOC (pH 7.4): 12136.29; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.69 Å²; (13)Index of Refraction: 1.612; (14)Molar Refractivity: 109.076 cm³; (15)Molar Volume: 313.867 cm³; (16)Polarizability: 43.241×10^-24cm³; (17)Surface Tension: 56.26 dyne/cm; (18)Density: 1.212 g/cm³; (19)Flash Point: 269.334 °C; (20)Enthalpy of Vaporization: 83.694 kJ/mol; (21)Boiling Point: 521.732 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c1ccc2c(c1)CC[C@H]3[C@@H]4C[C@@H](O)[C@](C#C)(O)[C@@]4(C)CC[C@H]23)C5CCCC5
(2)Std. InChI: InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1
(3)Std. InChIKey: CHZJRGNDJLJLAW-RIQJQHKOSA-N