-
Name
(3a,5b,7a,12a)-3-Amino-7,12-dihydroxycholan-24-oic acid methyl ester
- EINECS
- CAS No. 142975-31-3
- Article Data8
- CAS DataBase
- Density 1.107g/cm3
- Solubility
- Melting Point
- Formula C25H43NO4
- Boiling Point 530.896 °C at 760 mmHg
- Molecular Weight 421.621
- Flash Point 274.877 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 3a-Amino-7a,12a-dihydroxycholan-24-oic acid methyl ester;(3a,5b,7a,12a)-3-Amino-7,12-dihydroxycholan-24-oic acid methyl ester
- PSA 92.78000
- LogP 4.20380
(3a,5b,7a,12a)-3-Amino-7,12-dihydroxycholan-24-oic acid methyl ester Specification
The (3a,5b,7a,12a)-3-Amino-7,12-dihydroxycholan-24-oic acid methyl ester, with cas registry number 142975-31-3, has the systematic name of methyl (3α,5β,7α,12α)-3-amino-7,12-dihydroxycholan-24-oate. Besides this, it is also called cholan-24-oic acid, 3-amino-7,12-dihydroxy-, methyl ester, (3α,5β,7α,8xi,12α)-.
Physical properties about this chemical are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 92.78 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 118.047 cm3; (15)Molar Volume: 380.792 cm3; (16)Polarizability: 46.797×10-24cm3; (17)Surface Tension: 43.351 dyne/cm; (18)Enthalpy of Vaporization: 92.747 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CC[C@@H](C)[C@H]4CC[C@H]3[C@H]2[C@@H]([C@@]1([C@@H](C[C@H](N)CC1)C[C@H]2O)C)C[C@H](O)[C@@]34C
(2)InChI: InChI=1/C25H43NO4/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,27-28H,5-13,26H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
(3)InChIKey: AVHAEQZRKMRLKH-SRNOMOOLBI
(4)Std. InChI: InChI=1S/C25H43NO4/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,27-28H,5-13,26H2,1-4H3/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-/m1/s1
(5)Std. InChIKey: AVHAEQZRKMRLKH-SRNOMOOLSA-N
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