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88903-69-9

Basic Information
CAS No.: 88903-69-9
Name: XESTOSPONGIN C
Molecular Structure:
Molecular Structure of 88903-69-9 (XESTOSPONGIN C)
Formula: C28H50N2O2
Molecular Weight: 446.71
Synonyms: 5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine,eicosahydro-, [1R-(1R*,4aR*,11R*,12aS*,13S*,16aS*,23R*,24aS*)]-;(-)-Araguspongin E;(-)-Araguspongine E;(-)-Xestospongin C;Araguspongin E;Araguspongine E;Xestospongin C;Xestospongine C;
Density: 1.06g/cm3
Boiling Point: 564.694 °C at 760 mmHg
Flash Point: 145.63 °C
Solubility: DMSO: soluble in water
Appearance: off-white
PSA: 24.94000
LogP: 6.21100
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Specification

The 5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine,eicosahydro-, (1R,4aR,11R,12aS,13S,16aS,23R,24aS)-, with CAS registry number 88903-69-9, has the systematic name of (4aR,11R,12aS,16aS,23R,24aS)-icosahydro-2H,5H,12aH,14H-1,23:11,13-diethano[1,11]dioxacycloicosino[10,9-b:20,19-b']dipyridine. This chemical is a kind of off-white film. And it should be stored at the temperature of −20°C.

Physical properties of 5H,17H-1,23:11,13-Diethano-2H,14H-[1,11]dioxacycloeicosino[2,3-b:12,13-b']dipyridine,eicosahydro-, (1R,4aR,11R,12aS,13S,16aS,23R,24aS)-: (1)ACD/LogP: 7.73; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 970; (6)ACD/BCF (pH 7.4): 980675; (7)ACD/KOC (pH 5.5): 442; (8)ACD/KOC (pH 7.4): 447041; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 24.94 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 132.607 cm3; (15)Molar Volume: 421.473 cm3; (16)Polarizability: 52.569×10-24cm3; (17)Surface Tension: 43.996 dyne/cm; (18)Enthalpy of Vaporization: 84.836 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O4[C@@H]3CCCCCC[C@@H]2CCCN1CC[C@H](O[C@H]12)CCCCCC[C@H]5CCCN(CC3)[C@@H]45
(2)InChI: InChI=1/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1
(3)InChIKey: PQYOPBRFUUEHRC-HCKQMYSWBM
(4)Std. InChI: InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m1/s1
(5)Std. InChIKey: PQYOPBRFUUEHRC-HCKQMYSWSA-N