Scilliroside

Scilliroside

Names
IUPAC name 6β-(Acetyloxy)-3β-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide
Systematic IUPAC name (1R,3aR,3bS,5R,7S,9aR,9bR,11aR)-3a,3b-Dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-5-yl acetate
Other names (3β,6β)-6-(Acetyloxy)-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide
Identifiers
CAS Number	507-60-8^Y
3D model (JSmol)	Interactive image
ChEBI	CHEBI:28332
ChemSpider	390447^N
ECHA InfoCard	100.007.344
KEGG	C08880^Y
PubChem CID	441871
UNII	2815004NHO^Y
CompTox Dashboard(EPA)	DTXSID5042374
InChI InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1^N Key: LSMIOFMZNVEEBR-ICLSSMQGSA-N^N InChI=1/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1 Key: LSMIOFMZNVEEBR-ICLSSMQGBS
SMILES CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3c4ccc(=O)oc4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O
Properties
Chemical formula	C₃₂H₄₄O₁₂
Molar mass	620.685
Hazards
Occupational safety and health (OHS/OSH):
Main hazards	Toxic
Except where otherwise noted, data are given for materials in theirstandard state (at 25 °C [77 °F], 100 kPa). N verify (what is ^YN ?) Infobox references

Names

6β-(Acetyloxy)-3β-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide

(1R,3aR,3bS,5R,7S,9aR,9bR,11aR)-3a,3b-Dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthren-5-yl acetate

Other names

(3β,6β)-6-(Acetyloxy)-3-(β-D-glucopyranosyloxy)-8,14-dihydroxybufa-4,20,22-trienolide

Identifiers

CAS Number

507-60-8^Y

3D model (JSmol)

Interactive image

ChEBI

CHEBI:28332

ChemSpider

390447^N

ECHA InfoCard

100.007.344

KEGG

C08880^Y

PubChem CID

441871

UNII

2815004NHO^Y

CompTox Dashboard(EPA)

DTXSID5042374

InChI

InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1^N
Key: LSMIOFMZNVEEBR-ICLSSMQGSA-N^N
InChI=1/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1
Key: LSMIOFMZNVEEBR-ICLSSMQGBS

SMILES

CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3c4ccc(=O)oc4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O

Properties

Chemical formula

C₃₂H₄₄O₁₂

Molar mass

620.685

Hazards

Occupational safety and health (OHS/OSH):

Main hazards

Toxic

Except where otherwise noted, data are given for materials in theirstandard state (at 25 °C [77 °F], 100 kPa).

N verify (what is ^YN ?)

Infobox references

Movatterモバイル変換

Scilliroside

References