Isomangiferolic acid

CAT: 0013-GTR19181284Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19181284Size:5 mg

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Description

Isomangiferolic acid

CAS Number

13878-92-7

Smiles

C[C@H] (CC\C=C (/C) C (O) =O) C1CC[C@@]2 (C) [C@@H]3CC[C@@H]4[C@]5 (CC35CC[C@]12C) CC[C@@H] (O) C4 (C) C

Molecular Formula

C30H48O3

Molecular Weight

456.7

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Isomangiferolic Acid

(2E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-2-methylhept-2-enoic acid has been reported in Abies chensiensis, Mangifera indica, and Propolis with data available.

CAS Number	13878-92-7
PubChem CID	14034468
IUPAC Name	(E,6R)-6-[(1S,3R,6R,8R,11S,12S,15R,16R)-6-hydroxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylhept-2-enoic acid
Molecular Formula	C30H48O3
Molecular Weight	456.7
XLogP	8.5
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	33
Formal Charge	0
Complexity	859

SMILES

C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@H](C5(C)C)O)C)C

InChI

InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,24-,27-,28+,29-,30+/m1/s1

InChIKey

CYHOTEDWAOHQLA-AKGXXHIGSA-N

Chemical Structure

2D Structure

CAS: 13878-92-7

CID: 14034468

Formula: C30H48O3

MW: 456.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	456.7
XLogP3	8.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	456.36034539
Monoisotopic Mass	456.36034539
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	859
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Isomangiferolic acid

Chemical Information

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