Basic information
- Name:
D-Gluconamide,N,N'-[[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis-
- Superlist Name:
- Deoxy-BigCHAP
- CAS No.:
86303-23-3
- Molecular Structure:
![Molecular Structure of 86303-23-3 (D-Gluconamide,N,N'-[[[(3a,5b,12a)-3,12-dihydroxy-24-oxocholan-24-yl]imino]di-3,1-propanediyl]bis-)](http://www.lookchem.com/300w/2010/0713/86303-23-3.jpg)
- Formula:
- C42H75N3O15
- Molecular Weight:
- 862.06
- Synonyms:
- Cholane,D-gluconamide deriv.;N,N'-Bis(3-D-gluconamidopropyl)deoxycholamide;deoxy-BIGCHAP;
- Density:
- 1.337g/cm3
- Boiling Point:
- 1161.5 °C at 760 mmHg
- Flash Point:
- 656.2 °C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The Deoxy-BigCHAP, with CAS registry number 86303-23-3, belongs to the following product categorie: Detergents. It has the systematic name of (2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxy-hexanamide. And its IUPAC name is N-[3-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl-[3-(2,3,4,
5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide.
Physical properties about this chemical are: (1)# of Rule of 5 Violations: 3; (2)#H bond acceptors: 18; (3)#H bond donors: 14; (4)#Freely Rotating Bonds: 34; (5)Polar Surface Area: 321.27 Å2; (6)Index of Refraction: 1.589; (7)Molar Refractivity: 217.49 cm3; (8)Molar Volume: 644.6 cm3; (9)Polarizability: 86.22×10-24cm3; (10)Surface Tension: 68.8 dyne/cm; (11)Enthalpy of Vaporization: 193.81 kJ/mol; (12)Vapour Pressure: 0 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Deoxy-BigCHAP irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(CCC(=O)N(CCCNC(=O)C(C(C(C(CO)O)O)O)O)CCCNC(=O)C(C(C(C(CO)O)O)O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
(2)InChI: InChI=1/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
(3)InChIKey: OJSUWTDDXLCUFR-QYHUHKQRBL
(4)Std. InChI: InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1 (5)Std. InChIKey: OJSUWTDDXLCUFR-QYHUHKQRSA-N