Scutebata A

CAT: 0926-HYB18157-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-HYB18157-01Size:5 mg

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CAS Number

1207181-57-4

MDL Number

MFCD20260690

Smiles

CC1=CCCC2C1 (C (C (C (C2 (C) C (CC3=C (C (=O) OC3) O) OC (=O) C) (C) O) OC (=O) C4=CC=CC=C4) OC (=O) C5=CC=CC=C5) C

Molecular Formula

C36H40O10

Molecular Weight

632.7 g/mol

Controlled

Chemical Information

Scutebata A

(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl benzoate has been reported in Scutellaria barbata with data available.

CAS Number	1207181-57-4
PubChem CID	46183384
IUPAC Name	[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
Molecular Formula	C36H40O10
Molecular Weight	632.7
XLogP	5.3
Topological Polar Surface Area	146
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Heavy Atom Count	46
Formal Charge	0
Complexity	1270

SMILES

CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C

InChI

InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1

InChIKey

ZXHAGJNJHZQWGU-OZWIMJHESA-N

Chemical Structure

2D Structure

CAS: 1207181-57-4

CID: 46183384

Formula: C36H40O10

MW: 632.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	632.7
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	632.26214747
Monoisotopic Mass	632.26214747
Topological Polar Surface Area	146 Å²
Heavy Atom Count	46
Formal Charge	0
Complexity	1270
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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
MBS5791674	Scutebata A
CS-BT-00579	Scutebata B
HY-N1270	Scutebata G
582590	Scutebata F
CS-BT-00580	Scutebata E
HY-N1267	Scutebata C

Scutebata A

Chemical Information

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