-
Name
8β,10β-Epoxy-8-methoxy-2,3-[methylenebis(oxy)]hasubanan-6β,7β-diol 6-(4-hydroxy-3-methoxybenzoate)
- EINECS
- CAS No. 33116-33-5
- Density 1.55 g/cm3
- Solubility
- Melting Point
- Formula C26H27NO9
- Boiling Point 702.1 °C at 760 mmHg
- Molecular Weight 497.50
- Flash Point 378.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Hasubanan-6,7-diol,8,10-epoxy-8-methoxy- 2,3-[methylenebis(oxy)]-,6-(4-hydroxy-3- methoxybenzoate),(6a,7a,8a,10a)-;
- PSA 124.94000
- LogP 2.23610
Stephavanine Specification
This chemical is called Stephavanine, and its CAS registry number is 33116-33-5. With the molecular formula of C26H27NO9, its molecular weight is 497.50.
Other characteristics of the Stephavanine can be summarised as followings: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 94.15 Å2; (7)Index of Refraction: 1.696; (8)Molar Refractivity: 123.29 cm3; (9)Molar Volume: 320.1 cm3; (10)Polarizability: 48.87×10-24cm3; (11)Surface Tension: 78.9 dyne/cm; (12)Density: 1.55 g/cm3; (13)Flash Point: 378.4 °C; (14)Enthalpy of Vaporization: 107.9 kJ/mol; (15)Boiling Point: 702.1 °C at 760 mmHg; (16)Vapour Pressure: 1.09E-20 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC6CC43c2cc1OCOc1cc2C5OC(OC)(C4(NCC3)C5)C6O)c7ccc(O)c(OC)c
2.InChI: InChI=1/C26H27NO9/c1-31-17-7-13(3-4-16(17)28)23(30)35-21-10-24-5-6-27-25(24)11-20(36-26(25,32-2)22(21)29)14-8-18-19(9-15(14)24)34-12-33-18/h3-4,7-9,20-22,27-29H,5-6,10-12H2,1-2H3
3.InChIKey: BTDVYOKUHWMJJD-UHFFFAOYAZ
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