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113539-03-0

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Basic Information
CAS No.: 113539-03-0
Name: dammaran-3,6,12,20,25-pentol
Molecular Structure:
Molecular Structure of 113539-03-0 (dammaran-3,6,12,20,25-pentol)
Formula: C30H54O5
Molecular Weight: 494.74676
Synonyms: 20(R)-Dammarane-3b,6a,12b,20,25-pentol;
Density: 1.11 g/cm3
Melting Point: 177-179 °C(Solv: ethyl acetate (141-78-6))
Boiling Point: 629.8 °C at 760 mmHg
Flash Point: 257.5 °C
PSA: 101.15000
LogP: 4.66620
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Specification

The Dammarane-3,6,12,20,25-pentol,(3b,6a,12b,20R)-, also known as 20(R)-Dammaran-3beta,6alpha,12beta,20,25-pentol, is an organic compound with the formula C30H54O5. With the CAS registry number 113539-03-0, its IUPAC name is (3S,6S,8R,9R,10R,12R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol.

Physical properties of Dammarane-3,6,12,20,25-pentol,(3b,6a,12b,20R)-: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 5; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 10; (6)Index of Refraction: 1.542; (7)Molar Refractivity: 140.23 cm3; (8)Molar Volume: 445.5 cm3; (9)Surface Tension: 46.3 dyne/cm; (10)Density: 1.11 g/cm3; (11)Flash Point: 257.5 °C; (12)Enthalpy of Vaporization: 106.78 kJ/mol; (13)Boiling Point: 629.8 °C at 760 mmHg; (14)Vapour Pressure: 1.66E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(C)(C)CCC[C@](O)([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]3[C@@]2(C)C[C@H](O)C4[C@]3(C)CC[C@H](O)C4(C)C)C)C
(2)InChI: InChI=1/C30H54O5/c1-25(2,34)12-9-13-30(8,35)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24?,27+,28-,29+,30-/m0/s1
(3)InChIKey: NGIMOASJKTUVOD-QCTPYYBUBW