CAS No.1802-12-6,Phytolaccagenin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1802-12-6
Name:	Phytolaccagenin
Article Data:	6

Formula:	C₃₁H₄₈O₇
Molecular Weight:	532.718
Synonyms:	(4R,20S)-2β,3β,23-Trihydroxyolean-12-ene-28,30-dioic acid 30-methyl ester;10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-;1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;2-carbomethoxy-10,11-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid;
Density:	1.24 g/cm³
Boiling Point:	639.6 °C at 760 mmHg
Flash Point:	199.3 °C
PSA:	124.29000
LogP:	4.32990

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Specification

The CAS register number of Olean-12-ene-28,29-dioicacid, 2,3,23-trihydroxy-, 29-methyl ester, (2b,3b,4a,20b)- is 1802-12-6. It also can be called as 10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl- and the systematic name about this chemical is 2,3,23-trihydroxy-29-methoxy-29-oxoolean-12-en-28-oic acid. The molecular formula about this chemical is C₃₁H₄₈O₇ and the molecular weight is 532.713.

Physical properties about Olean-12-ene-28,29-dioicacid, 2,3,23-trihydroxy-, 29-methyl ester, (2b,3b,4a,20b)- are: (1)ACD/LogP: 5.24; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 7; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 80.29 Å²; (7)Index of Refraction: 1.582; (8)Molar Refractivity: 143.11 cm³; (9)Molar Volume: 428.8 cm³; (10)Polarizability: 56.73x10^-24cm³; (11)Surface Tension: 56.3 dyne/cm; (12)Density: 1.24 g/cm³; (13)Flash Point: 199.3 °C ; (14)Enthalpy of Vaporization: 108.2 kJ/mol; (15)Boiling Point: 639.6 °C at 760 mmHg; (16)Vapour Pressure: 4.73E-19 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C5(C)CC4/C3=C/CC1C(CCC2C1(C)CC(O)C(O)C2(C)CO)(C)C3(C)CCC4(C(=O)O)CC5
(2)InChI: InChI=1/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)
(3)InChIKey: CYJWWQALTIKOAG-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)
(5)Std. InChIKey: CYJWWQALTIKOAG-UHFFFAOYSA-N