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| CAS No.: | 545-46-0 |
|---|---|
| Name: | UVAOL |
| Molecular Structure: | |
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| Formula: | C30H50O2 |
| Molecular Weight: | 442.726 |
| Synonyms: | Urs-12-ene-3b,28-diol (6CI,7CI,8CI);3,28-Dihydroxyurs-12-ene;3b,28-Dihydroxyurs-12-ene;NSC 159627;Urs-12-en-3b,28-diol;Uvalol;Uvaol; |
| EINECS: | 208-888-3 |
| Density: | 1.05 g/cm3 |
| Melting Point: | 223-225 °C(lit.) |
| Boiling Point: | 523.7 °C at 760 mmHg |
| Flash Point: | 211.6 °C |
| Risk Codes: | 22 |
| Safety: | 22-45 |
| PSA: | 40.46000 |
| LogP: | 6.99720 |
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Specification
The CAS register number of Uvaol is 545-46-0. It also can be called as 12-Ursen-3-beta,28-diol and the IUPAC name about this chemical is (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol. It belongs to the Tri-Terpenoids. This chemical is harmful if swallowed, when you are using it, please avoid contact with skin and eyes.
Physical properties about Uvaol are: (1)ACD/LogP: 9.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.13; (4)ACD/LogD (pH 7.4): 9.13; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 2197787.5; (8)ACD/KOC (pH 7.4): 2197787.5; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 133.4 cm3; (15)Molar Volume: 418.9 cm3; (16)Polarizability: 52.88x10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Enthalpy of Vaporization: 91.75 kJ/mol; (19)Boiling Point: 523.7 °C at 760 mmHg; (20)Vapour Pressure: 3.73E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC[C@@]54[C@H](/C3=C/C[C@H]1[C@](CC[C@@H]2[C@]1(C)CC[C@H](O)C2(C)C)(C)[C@]3(C)CC4)[C@@H](C)[C@H](C)CC5
(2)InChI: InChI=1/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
(3)InChIKey: XUARCIYIVXVTAE-ZAPOICBTBM
(4)Std. InChI: InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
(5)Std. InChIKey: XUARCIYIVXVTAE-ZAPOICBTSA-N