Phytolaccagenin

CAT: 0572-TRC-P399478-1MGSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-P399478-1MGSize:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1802-12-6

Synonyms

Olean-12-ene-28,30-dioic acid, 2beta,3beta,23-trihydroxy-, 30-methyl ester (8CI); Phytolaccagenin (7CI); Jaligonic acid 30-methyl ester; NSC 116453; Olean-12-ene-28,29-dioic acid, 2,3,23-trihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-

Hazard Statement

Harmful if swallowed

Purity

>95% (HPLC)

Smiles

COC(=O)[C@@]1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O

Molecular Formula

C31H48O7

Molecular Weight

532.71

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Phytolaccagenin

Phytolaccagenin is a triterpenoid.

CAS Number	1802-12-6
PubChem CID	21594228
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-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
Molecular Formula	C31H48O7
Molecular Weight	532.7
XLogP	4.5
Topological Polar Surface Area	124
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	38
Formal Charge	0
Complexity	1050

SMILES

C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC

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)/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1

InChIKey

CYJWWQALTIKOAG-FLORRLIPSA-N

Chemical Structure

2D Structure

CAS: 1802-12-6

CID: 21594228

Formula: C31H48O7

MW: 532.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	532.7
XLogP3	4.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	532.34000387
Monoisotopic Mass	532.34000387
Topological Polar Surface Area	124 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
FP42672-01	Phytolaccagenin
HY-N1433R	Phytolaccagenin (Standard)

Phytolaccagenin

Chemical Information

Alternative Products

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