CAS No.38642-49-8,benzoylpaeoniflorin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	38642-49-8
Name:	benzoylpaeoniflorin

Formula:	C₃₀H₃₂O₁₂
Molecular Weight:	584.577
Synonyms:	b-D-Glucopyranoside,5b-[(benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl,6-benzoate, [1aR-(1aa,2b,3aa,5a,5aa,5ba)]-;2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene, b-D-glucopyranoside deriv.;Benzoylpaeoniflorin;
Density:	1.56 g/cm³
Boiling Point:	733.8 °C at 760 mmHg
Flash Point:	397.6 °C
PSA:	170.44000
LogP:	0.50720

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Specification

The Benzoylpaeoniflorin, with the CAS registry number 38642-49-8, has the systematic name of {(3S,5R,6S)-1-({[(4,5-dihydroxycyclohex-2-en-1-yl)carbonyl]oxy}methyl)-3-[(1aR)-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yloxy]-5,6-dihydroxy-4-methyl-2-oxabicyclo[2.2.1]hept-3-yl}methyl benzoate. It belongs to the product category of Paeoniflorin. And the molecular formula of the chemical is C₃₀H₃₂O₁₂.

The characteristics of Benzoylpaeoniflorin are as followings: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.9; (4)ACD/LogD (pH 7.4): 2.9; (5)ACD/BCF (pH 5.5): 94.94; (6)ACD/BCF (pH 7.4): 94.94; (7)ACD/KOC (pH 5.5): 905.85; (8)ACD/KOC (pH 7.4): 905.84; (9)#H bond acceptors: 12; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 130.35 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 141.25 cm³; (15)Molar Volume: 373.2 cm³; (16)Polarizability: 55.99×10^-24cm³; (17)Surface Tension: 82.7 dyne/cm; (18)Density: 1.56 g/cm³; (19)Flash Point: 397.6 °C; (20)Enthalpy of Vaporization: 112.39 kJ/mol; (21)Boiling Point: 733.8 °C at 760 mmHg; (22)Vapour Pressure: 1.32E-22 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC[C@@]5(O[C@@]31c2c(coc2OC1)C3)OC6(COC(=O)C4/C=C\C(O)C(O)C4)CC5([C@@H](O)[C@@H]6O)C)c7ccccc7
(2)InChI: InChI=1/C30H32O12/c1-27-12-29(23(34)22(27)33,14-38-25(36)17-7-8-19(31)20(32)9-17)42-30(27,15-39-24(35)16-5-3-2-4-6-16)41-28-10-18-11-37-26(21(18)28)40-13-28/h2-8,11,17,19-20,22-23,31-34H,9-10,12-15H2,1H3/t17?,19?,20?,22-,23-,27?,28-,29?,30+/m0/s1
(3)InChIKey: KHRHASRIMPQOPU-PAMKKNMFBD