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55722-32-2

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Basic Information
CAS No.: 55722-32-2
Name: (22E,24R)-Stigmasta-4,22-dien-3-one
Article Data: 21
Molecular Structure:
Molecular Structure of 55722-32-2 ((22E,24R)-Stigmasta-4,22-dien-3-one)
Formula: C29H46O
Molecular Weight: 410.684
Synonyms: (22E,24R)-Stigmasta-4,22-dien-3-one
Density: 0.98g/cm3
Boiling Point: 503.2 °C at 760 mmHg
Flash Point: 262.3 °C
PSA: 17.07000
LogP: 8.00900
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Specification

The Stigmasta-4,22-dien-3-one, with CAS registry number 55722-32-2, has the systematic name of (22E)-stigmasta-4,22-dien-3-one. Besides this, it is also called 4,22-Stigmastadiene-3-one. And the chemical formula of this chemical is C29H46O.

Physical properties of Stigmasta-4,22-dien-3-one: (1)ACD/LogP: 9.72; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.72; (4)ACD/LogD (pH 7.4): 9.72; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 4645059; (8)ACD/KOC (pH 7.4): 4645059; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 127.72 cm3; (15)Molar Volume: 416.5 cm3; (16)Polarizability: 50.63×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 0.98 g/cm3; (19)Flash Point: 262.3 °C; (20)Enthalpy of Vaporization: 77.24 kJ/mol; (21)Boiling Point: 503.2 °C at 760 mmHg; (22)Vapour Pressure: 2.97E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@H](CC[C@H]3[C@@H]1CC2)[C@@H](/C=C/[C@@H](CC)C(C)C)C)C)(C)CC4
(2)InChI: InChI=1/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
(3)InChIKey: MKGZDUKUQPPHFM-LPJPOILFBQ
(4)Std. InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
(5)Std. InChIKey: MKGZDUKUQPPHFM-LPJPOILFSA-N