17BETA(H), 21ALPHA(H)-30-NORHOPANE

The A'-Neo-30-norgammacerane,(21b)-, with the CAS registry number 3258-87-5, is also known as 21α(h)-30-Nor-a'-neogammacerane. This chemical's molecular formula is C₂₉H₅₀ and molecular weight is 398.71. What's more, its systematic name is (3R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-3-Ethyl-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysene.

Physical properties about A'-Neo-30-norgammacerane,(21b)- are: (1)ACD/LogP: 12.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 13; (4)ACD/LogD (pH 7.4): 13; (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: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 126.14 cm³; (15)Molar Volume: 431.594 cm³; (16)Polarizability: 50.006×10^-24cm³; (17)Surface Tension: 35.38 dyne/cm; (18)Density: 0.924 g/cm³; (19)Flash Point: 215.704 °C; (20)Enthalpy of Vaporization: 67.886 kJ/mol; (21)Boiling Point: 447.646 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: As a chemical, it may cause damage to health and Irritat to skin. In addition, this chemical may present an immediate or delayed danger to one or more components of the environment. During using it, avoid release to the environment. Refer to special instructions/safety data sheet. What's more, this material and its container must be disposed of as hazardous waste. If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label. Besides, chemicals that may catch fire in contact with air, only need brief contact with an ignition source, have a very low flash point or evolve highly flammable gases in contact with water.

You can still convert the following datas into molecular structure:
(1) SMILES: CC[C@@H]5CC[C@@]4(C)[C@H]5CC[C@]3(C)[C@@H]4CC[C@H]2[C@@]3(C)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C
(2) InChI: InChI=1/C29H50/c1-8-20-12-17-26(4)21(20)13-18-28(6)23(26)10-11-24-27(5)16-9-15-25(2,3)22(27)14-19-29(24,28)7/h20-24H,8-19H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1
(3) InChIKey: XKJROQIFLGXWEY-LMDOITEXBK