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CAS Number

6736-85-2

Synonyms

Catalpin; (1aS,1bS,2S,5aR,6S,6aS) -1a,1b,2,5a,6,6a-hexahydro-6-[ (4-hydroxybenzoyl) oxy]-1a- (hydroxymethyl) oxireno[4,5]cyclopenta[1,2-c] pyran-2-yl-b-D-glucopyranoside; Hydroxybenzoyl catalpol

MDL Number

MFCD28015867

Smiles

C1=CO[C@H] ([C@H]2[C@@H]1[C@@H] ([C@H]3[C@@]2 (O3) CO) OC (=O) C4=CC=C (C=C4) O) O[C@H]5[C@@H] ([C@H] ([C@@H] ([C@H] (O5) CO) O) O) O

Molecular Formula

C22H26O12

Molecular Weight

482.45 g/mol

Controlled

Chemical Information

Catalposide

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate has been reported in Veronica kellereri, Catalpa ovata, and other organisms with data available.

CAS Number	6736-85-2
PubChem CID	93039
IUPAC Name	[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxybenzoate
Molecular Formula	C22H26O12
Molecular Weight	482.4
XLogP	-1.3
Topological Polar Surface Area	188
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Heavy Atom Count	34
Formal Charge	0
Complexity	784

SMILES

C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)OC(=O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20+,21+,22-/m1/s1

InChIKey

UXSACQOOWZMGSE-RWORTQBESA-N

Chemical Structure

2D Structure

CAS: 6736-85-2

CID: 93039

Formula: C22H26O12

MW: 482.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	482.4
XLogP3	-1.3
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	482.14242626
Monoisotopic Mass	482.14242626
Topological Polar Surface Area	188 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	784
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

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Catalog	Name
MBS5762040	Catalposide
HY-N16570	6-O-Veratryl catalposide

Catalposide

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