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698975-64-3

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Basic Information
CAS No.: 698975-64-3
Name: (2a,3a,5a,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one
Molecular Structure:
Molecular Structure of 698975-64-3 ((2a,3a,5a,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one)
Formula: C27H44O7
Molecular Weight: 480.63
Synonyms: 2,3-Diepi-5a-20-hydroxyecdysone;Rhapontisterone B;(2a,3a,5a,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one;
Density: 1.281 g/cm3
Boiling Point: 702.062 °C at 760 mmHg
Flash Point: 392.353 °C
PSA: 138.45000
LogP: 1.85400
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Specification

The Rhapontisterone B with its cas register number is 698975-64-3. It also can be called as  (2a,3a,5a,22R)-2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one and the Systematic name about this chemical is (2alpha,3alpha,5alpha,22R)-2,3,14,20,22,25-hexahydroxycholest-7-en-6-one.

Physical properties about Rhapontisterone B are: (1)ACD/LogP: -0.27; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12; (8)ACD/KOC (pH 7.4): 12; (9)#H bond acceptors: 7; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 138.45Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 127.814 cm3; (15)Molar Volume: 375.208 cm3; (16)Polarizability: 50.669x10-24cm3; (17)Surface Tension: 62.28 dyne/cm; (18)Enthalpy of Vaporization: 117.452 kJ/mol.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]1(O)C/3=C/C(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]\3CC[C@@]12C
(2)InChI: InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17+,19-,20+,21-,22+,24+,25+,26+,27+/m0/s1
(3)InChIKey: NKDFYOWSKOHCCO-UQOIWTFUBK
(4)Std. InChI: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17+,19-,20+,21-,22+,24+,25+,26+,27+/m0/s1
(5)Std. InChIKey: NKDFYOWSKOHCCO-UQOIWTFUSA-N