CAS No.117048-56-3,17-Acetyl-10,13-dimethyl-6,7,8,10,12,13,14,15octahydro-cyclopenta[a]phenathren-3 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	117048-56-3
Name:	17-Acetyl-10,13-dimethyl-6,7,8,10,12,13,14,15octahydro-cyclopenta[a]phenathren-3
Article Data:	1

Formula:	C₂₁H₂₄O₂
Molecular Weight:	308.42
Synonyms:	Pregna-1,4,9(11),16-tetraene-3,20-dione;
Density:	1.15 g/cm³
Melting Point:	195-198°C
Boiling Point:	485.7 °C at 760 mmHg
Flash Point:	180 °C
PSA:	34.14000
LogP:	4.33970

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Specification

The systematic name of 17-Acetyl-10,13-dimethyl-6,7,8,10,12,13,14,15-octahydrocyclopenta[a]phenathren-3-one is (8xi,14xi)-pregna-1,4,9(11),16-tetraene-3,20-dione. With the CAS registry number 117048-56-3, it is also named as Pregna-1,4,9(11),16-tetraene-3,20-dione. In addition, its molecular formula is C₂₁H₂₄O₂ and molecular weight is 308.41.

The other characteristics of 17-Acetyl-10,13-dimethyl-6,7,8,10,12,13,14,15-octahydrocyclopenta[a]phenathren-3-one can be summarized as: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 34.14 Å²; (9)Index of Refraction: 1.59; (10)Molar Refractivity: 90.27 cm³; (11)Molar Volume: 267.4 cm³; (12)Polarizability: 35.78×10^-24cm³; (13)Surface Tension: 44.6 dyne/cm; (14)Density: 1.15 g/cm³; (15)Flash Point: 180 °C; (16)Enthalpy of Vaporization: 75.12 kJ/mol; (17)Boiling Point: 485.7 °C at 760 mmHg; (18)Vapour Pressure: 1.38E-09 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(=O)C1=CCC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C
(2)InChI: InChI=1/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16?,18?,20-,21+/m0/s1
(3)InChIKey: DNUWMYUNKVSEGO-LNHIOMRXBJ
(4)Std. InChI: InChI=1S/C21H24O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,8-10,12,16,18H,4-5,7,11H2,1-3H3/t16?,18?,20-,21+/m0/s1
(5)Std. InChIKey: DNUWMYUNKVSEGO-LNHIOMRXSA-N