Basic information
- Name:
Lilopristone
- CAS No.:
97747-88-1
- Molecular Structure:
- Formula:
- C29H37NO3
- Molecular Weight:
- 447.61
- Synonyms:
- Estra-4,9-dien-3-one,11-[4-(dimethylamino)phenyl]-17-hydroxy-17-[(1Z)-3-hydroxy-1-propenyl]-, (11b,17b)- (9CI);ZK 98734;11beta-(p-(Dimethylamino)phenyl)-17beta-hydroxy-17-((Z)-3-hydroxypropenyl)estra-4,9-dien-3-one;Lilopristona;BRN 5663600;CCRIS 6529;Lilopristonum;Propylmesterolone;UNII-3GL26H7N6T;
- Density:
- 1.21 g/cm3
- Boiling Point:
- 658.3 °C at 760 mmHg
- Flash Point:
- 351.9 °C
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Specification
The Lilopristone with CAS registry number of 97747-88-1 is also known as Estra-4,9-dien-3-one, 11-(4-(dimethylamino)phenyl)-17-hydroxy-17-(3-hydroxy-1-propenyl)-, (11-beta,17-beta,17(Z))-. The IUPAC name is (11R,17R)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. In addition, the formula is C29H37NO3 and the molecular weight is 447.61.
Physical properties of Lilopristone: (1)ACD/LogP: 4.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.79; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 382.65; (6)ACD/BCF (pH 7.4): 726.44; (7)ACD/KOC (pH 5.5): 2040.93; (8)ACD/KOC (pH 7.4): 3874.57; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.77 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 131.14 cm3; (15)Molar Volume: 369.3 cm3; (16)Polarizability: 51.99×10-24cm3; (17)Surface Tension: 55.7 dyne/cm; (18)Enthalpy of Vaporization: 101.81 kJ/mol; (19)Vapour Pressure: 3.18E-18 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CN(C)c1ccc(cc1)[C@H]/2C[C@]5(C)[C@@](O)(CC[C@H]5[C@@H]3CC\C\4=C\C(=O)CC\C/4=C\23)/C=C\CO
(2)InChI: InChI=1/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4-/t24-,25+,26-,28-,29-/m0/s1
(3)InChIKey: RCOWGILQXUPXEW-FUSOFXSQBS
(4)Std. InChI: InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4-/t24-,25+,26-,28-,29-/m0/s1
(5)Std. InChIKey: RCOWGILQXUPXEW-FUSOFXSQSA-N