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4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

HCID 328779
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Basic information

CAS
32791-84-7
Standard SMILES
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
InChIKey
QFJUYMMIBFBOJY-UHFFFAOYSA-N
Molecular formula
C30H52O4
Average molar mass
476.7 g/mol
Monoisotopic mass
476.38656014

Overview

4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol has been reported in Panax ginseng with data available.

Names & identifiers

Preferred name
4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
IUPAC
4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
English name
Panaxatriol
Molecular formula
C30H52O4
Molecular weight
476.73

Names & synonyms

NSC3088804,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triols3847panaxatriol [M+H]+orb1304999orb3140515HMS5082G17EBC-617552AS-56290NCI60_002647DB-0502633a,3b,6,6,9a-pentamethyl-1-(2,6,6-trimethyloxan-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7,11-triol
Show more names
panaxotriolPaxatriolPANAXATRIOLPanoxatriolPANAXADIOL(SH)Panaxatriol ,98%HYDROXYPANAXIDIOL(20R)-PanaxatriolPanaxatriol (Standard)PANAXATRIOL 98.0% BY HPLC
4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyltetrahydropyran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

Database identifiers

CAS
32791-84-7
PubChem CID
328779

Properties

Computed structural properties

XLogP
5.5
Topological polar surface area
69.9 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
34
Formal charge
0
Complexity
823

Experimental & physicochemical properties

Melting Point238 - 239 °C
Physical DescriptionSolid

Physicochemical properties

Melting point
238 · 238-239 °C
Boiling point
561.5 · 561.5±50.0 °C(Predicted)
Density
1.068 · 1.068±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
Chloroform (Slightly), DMSO (Slightly)
form
Solid
pka
14.7 · 14.70±0.70(Predicted)
color
White
InChIKey
QFJUYMMIBFBOJY-UXZRXANASA-N
SMILES
O1[C@](CCCC1(C)C)([C@@H]2[C@@H]3[C@]([C@]4([C@@H]([C@@]5([C@@H]([C@@H](C4)O)C([C@H](CC5)O)(C)C)C)C[C@H]3O)C)(CC2)C)C
FDA UNII
9 F5B25FDDG · 9F5B25FDDG
UNSPSC Code
41116107 · 41116107
NACRES
24 · NA.24
Symbol(GHS)
7 · GHS07
Signal word
Warning
Hazard statements
302 · H302
Precautionary statements
264 · P264-P270-P301+P312-P330-P501
Safety Statements
24 · 24/25
WGK Germany
3 · WGK 3
HS Code
29329990 · 29329990
Storage Class
11 · 11 - Combustible Solids
Hazard Classifications
4 Oral · Acute Tox. 4 Oral

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk
WGK 3
hs_code
29329990
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25
Storage Class
11 - Combustible Solids
Hazard statements
H302
Hazard Classifications
Acute Tox. 4 Oral
Precautionary statements
P264-P270-P301+P312-P330-P501

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Applications

UsesPanaxatriol is used in biological studies as sources of new bifunctional scaffolds targeting cholinesterases and beta amyloid aggregation.

Additional notes

DefinitionChEBI: Panaxatriol is a triterpenoid saponin.

Related reactions

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Compound notes

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