Name: Arundoin
SKU: 4555-56-0

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Basic Information

Molecular Structure:
CAS No.:	4555-56-0
Name:	Arundoin
Article Data:	3

Formula:	C₃₁H₅₂O
Molecular Weight:	440.753
Synonyms:	A'-Neo-26,28-dinorgammacer-9(11)-ene,3- methoxy-13,17-dimethyl-,(3a,7R,13R,14a,17R,- 18a)-;(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;
Density:	0.987 g/cm³
Melting Point:	242-243 °C
Boiling Point:	484.948 °C at 760 mmHg
Flash Point:	248.376 °C
PSA:	9.23000
LogP:	8.67890

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Specification

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