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84371-64-2

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Basic Information
CAS No.: 84371-64-2
Name: Estr-9-en-3-one, 11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propynyl)-, cyclic 1,2-ethanediyl acetal, (5a,11b,17b)-
Molecular Structure:
Molecular Structure of 84371-64-2 (Estr-9-en-3-one, 11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propynyl)-, cyclic 1,2-ethanediyl acetal, (5a,11b,17b)-)
Formula: C31H41NO4
Molecular Weight: 491.66
Synonyms: Spiro[3H-cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolane],estr-9-en-3-one deriv.;
EINECS: 200-533-0
Density: 1.243 g/cm3
Boiling Point: 664.475 °C at 760 mmHg
Flash Point: 355.662 °C
PSA: 62.16000
LogP: 4.77530
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Specification

The Estr-9-en-3-one,11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propynyl)-, cyclic1,2-ethanediyl acetal, (5a,11b,17b)- (9CI) is an organic compound with the formula C31H41NO4. The systematic name of this chemical is (5'R,11'R,13'S,14'S,17'S)-11'-(4-dimethylaminophenyl)-13'-methyl-17'-prop-1-ynyl-spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol. With the CAS registry number 84371-64-2, it is also named as 11β-[(4-N,N-dimethylamino)phenyl]-17α-(propyn-1-ynyl)-3,3-ethylendioxy-estra-9-en-5α,17β-diol.

The other characteristics of Estr-9-en-3-one,11-[4-(dimethylamino)phenyl]-5,17-dihydroxy-17-(1-propynyl)-, cyclic1,2-ethanediyl acetal, (5a,11b,17b)- (9CI) can be summarized as: (1)ACD/LogP: 4.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.459; (4)ACD/LogD (pH 7.4): 4.728; (5)ACD/BCF (pH 5.5): 1240.291; (6)ACD/BCF (pH 7.4): 2303.334; (7)ACD/KOC (pH 5.5): 4766.258; (8)ACD/KOC (pH 7.4): 8851.375; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 62.16 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 140.169 cm3; (15)Molar Volume: 395.477 cm3; (16)Polarizability: 55.568×10-24 cm3; (17)Surface Tension: 58.487 dyne/cm; (18)Density: 1.243 g/cm3; (19)Flash Point: 355.662 °C; (20)Enthalpy of Vaporization: 102.667 kJ/mol; (21)Boiling Point: 664.475 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure. 
1. SMILES:CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC5(C[C@@]4(CCC23)O)OCCO5)c6ccc(cc6)N(C)C)C)O
2. InChI:InChI=1/C31H41NO4/c1-5-13-30(34)15-11-25-23-10-14-29(33)20-31(35-17-18-36-31)16-12-26(29)27(23)24(19-28(25,30)2)21-6-8-22(9-7-21)32(3)4/h6-9,23-25,33-34H,10-12,14-20H2,1-4H3/t23?,24-,25+,28+,29-,30+/m1/s1
3. InChIKey:RIJGHAHZKTWZNK-VQERPTBEBX