Acobioside A

CAT: 0013-GTR19231642-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19231642-01Size:1 mg

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Description

Acobioside A (CAS 31153-57-8) is a natural product suitable for use as an analytical reference standard. It is utilized in research for studying its properties and potential bioactivities in various in vitro biochemical and pharmacological assays.

CAS Number

31153-57-8

Smiles

[H][C@]12CC[C@]3 ([H]) C (CC[C@]4 (C) [C@H] (CC[C@]34O) C3=CC (=O) OC3) [C@@]1 (C) [C@H] (O) C[C@@H] (C2) O[C@H]1O[C@H] (C) [C@H] (O[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H] (OC) [C@@H]1O

Molecular Formula

C36H56O14

Molecular Weight

712.83

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Acobioside A

Acobioside a has been reported in Acokanthera oblongifolia with data available.

CAS Number	31153-57-8
PubChem CID	207908
IUPAC Name	3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2R,3R,4S,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular Formula	C36H56O14
Molecular Weight	712.8
XLogP	-0.5
Topological Polar Surface Area	214
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Heavy Atom Count	50
Formal Charge	0
Complexity	1300

SMILES

C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O

InChI

InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35-,36-/m0/s1

InChIKey

CMUOOPXNBJLJQK-KZYPCYBJSA-N

Chemical Structure

2D Structure

CAS: 31153-57-8

CID: 207908

Formula: C36H56O14

MW: 712.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	712.8
XLogP3	-0.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	7
Exact Mass	712.36700646
Monoisotopic Mass	712.36700646
Topological Polar Surface Area	214 Å²
Heavy Atom Count	50
Formal Charge	0
Complexity	1300
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
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
MBS5790563	Acobioside A

Acobioside A

Chemical Information

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