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Arundoin CAS NO.4555-56-0
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Keywords
- 4555-56-0
- 4555-56-0
- 4555-56-0
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Superiority
The Arundoin, with the CAS registry number 4555-56-0, has the systematic name of (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl methyl ether. The molecular formula of the chemical is C31H52O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 11.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12; (4)ACD/LogD (pH 7.4): 12; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 136.705 cm3; (15)Molar Volume: 446.49 cm3; (16)Polarizability: 54.194×10-24cm3; (17)Surface Tension: 36.562 dyne/cm; (18)Density: 0.987 g/cm3; (19)Flash Point: 248.376 °C; (20)Enthalpy of Vaporization: 72.179 kJ/mol; (21)Boiling Point: 484.948 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)[C@H]5CC[C@@H]4[C@]5(C)CC[C@@]3(C)[C@@]4(C)C\C=C2/[C@@H]3CC[C@@H]1[C@]2(C)CC[C@H](OC)[C@@]1(C)C
(2)InChI: InChI=1/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1
(3)InChIKey: MRNPHCMRIQYRFU-KXUMSINMBL
Details
The Arundoin, with the CAS registry number 4555-56-0, has the systematic name of (3R,3aR,5aR,5bR,7aR,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl methyl ether. The molecular formula of the chemical is C31H52O.
The characteristics of this chemical are as followings: (1)ACD/LogP: 11.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 12; (4)ACD/LogD (pH 7.4): 12; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 136.705 cm3; (15)Molar Volume: 446.49 cm3; (16)Polarizability: 54.194×10-24cm3; (17)Surface Tension: 36.562 dyne/cm; (18)Density: 0.987 g/cm3; (19)Flash Point: 248.376 °C; (20)Enthalpy of Vaporization: 72.179 kJ/mol; (21)Boiling Point: 484.948 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(C)[C@H]5CC[C@@H]4[C@]5(C)CC[C@@]3(C)[C@@]4(C)C\C=C2/[C@@H]3CC[C@@H]1[C@]2(C)CC[C@H](OC)[C@@]1(C)C
(2)InChI: InChI=1/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24+,25-,26+,28-,29-,30-,31+/m1/s1
(3)InChIKey: MRNPHCMRIQYRFU-KXUMSINMBL