Benzoylalbiflorin

CAT: 0926-JHA10378-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-JHA10378-01Size:5 mg

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CAS Number

184103-78-4

Smiles

CC12CC (C3CC1 (C3 (C (=O) O2) COC (=O) C4=CC=CC=C4) OC5C (C (C (C (O5) COC (=O) C6=CC=CC=C6) O) O) O) O

Molecular Formula

C30H32O12

Molecular Weight

584.6 g/mol

Controlled

Chemical Information

Benzoylalbiflorin

CAS Number	184103-78-4
PubChem CID	95224607
IUPAC Name	[(2R,3S,4S,5R,6S)-6-[[(1R,3R,4R,6S,9S)-9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
Molecular Formula	C30H32O12
Molecular Weight	584.6
XLogP	0.7
Topological Polar Surface Area	178
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Heavy Atom Count	42
Formal Charge	0
Complexity	1050

SMILES

C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O

InChI

InChI=1S/C30H32O12/c1-28-13-19(31)18-12-30(28,29(18,27(37)42-28)15-39-25(36)17-10-6-3-7-11-17)41-26-23(34)22(33)21(32)20(40-26)14-38-24(35)16-8-4-2-5-9-16/h2-11,18-23,26,31-34H,12-15H2,1H3/t18-,19+,20+,21+,22-,23+,26-,28-,29-,30-/m0/s1

InChIKey

ZHQGREQIJCCKHT-ACZWZNQISA-N

Chemical Structure

2D Structure

CAS: 184103-78-4

CID: 95224607

Formula: C30H32O12

MW: 584.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	584.6
XLogP3	0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	10
Exact Mass	584.18937645
Monoisotopic Mass	584.18937645
Topological Polar Surface Area	178 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1050
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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
AB2687	Benzoylalbiflorin

Benzoylalbiflorin

Chemical Information

Alternative Products

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