Trachelosperogenin A1

CAT: 0931-T126418-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T126418-01Size:1 mg

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CAS Number

109750-36-9

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Bioactivity

Trachelosperogenin A1 is a useful organic compound for research related to life sciences. The catalog number is T126418 and the CAS number is 109750-36-9.

Smiles

[H][C@]12C3=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C5CC[C@@]4(C)[C@]3(C)CC[C@]1(CC[C@@H](C)[C@@]2(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Molecular Formula

C36H56O12

Molecular Weight

680.832

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Trachelosperogenin A1

(2r,3r,4r,6ar,6bs,8as,11r,12r,12as,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid is a triterpenoid saponin.

CAS Number	109750-36-9
PubChem CID	23930389
IUPAC Name	(2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular Formula	C36H56O12
Molecular Weight	680.8
XLogP	2.4
Topological Polar Surface Area	214
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Heavy Atom Count	48
Formal Charge	0
Complexity	1350

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@]5(C)C(=O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O

InChI

InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)/t17-,19-,20-,21?,22?,23-,24+,25-,26-,27+,28+,31-,32-,33-,34-,35-,36+/m1/s1

InChIKey

YXSQSVWHKZZWDD-GDSLHKPESA-N

Chemical Structure

2D Structure

CAS: 109750-36-9

CID: 23930389

Formula: C36H56O12

MW: 680.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	680.8
XLogP3	2.4
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	680.37717722
Monoisotopic Mass	680.37717722
Topological Polar Surface Area	214 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1350
Isotope Atom Count	0
Defined Atom Stereocenter Count	15
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
GTR19227598-01	Trachelosperogenin A1

Trachelosperogenin A1

Chemical Information

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