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| CAS No.: | 162808-62-0 |
|---|---|
| Name: | Caspofungin |
| Molecular Structure: | |
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| Formula: | C52H88N10O15 |
| Molecular Weight: | 1093.31 |
| Synonyms: | PneumocandinB0,1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-(threo-3-hydroxy-L-ornithine)-; |
| EINECS: | 1806241-263-5 |
| Density: | 1.361 g/cm3 |
| Boiling Point: | 1408.108 °C at 760 mmHg |
| Flash Point: | 805.395 °C |
| PSA: | 400.00000 |
| LogP: | 0.76120 |
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Specification
The Caspofungin with the CAS number 162808-62-0 is also called Pneumocandin B0,1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-. Its molecular formula is C52H88N10O15. The product category is Antifungals.
The properties of the chemical are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 25; (7)#H bond donors: 18; (8)#Freely Rotating Bonds: 33; (9)Polar Surface Area: 225.73 Å2; (10)Index of Refraction: 1.623; (11)Molar Refractivity: 283.29 cm3; (12)Molar Volume: 803.3 cm3; (13)Polarizability: 112.3×10-24cm3; (14)Surface Tension: 76.7 dyne/cm; (15)Enthalpy of Vaporization: 224.38 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N4[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H](NCCN)[C@H](O)C[C@H](NC(=O)CCCCCCCCC(C)CC(C)CC)C(=O)N[C@H]1[C@H](O)C)[C@@H](O)CC2)[C@@H](O)CCN)[C@H](O)[C@@H](O)c3ccc(O)cc3)C[C@@H](O)C4
(2)InChI: InChI=1/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36+,37+,38-,40+,41+,42+,43+,44+,45+,46-/m1/s1
(3)InChIKey: JYIKNQVWKBUSNH-IOWAMHHWBG
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