Licoricesaponin A3

CAT: 0926-TEA32522-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-TEA32522-01Size:10 mg

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CAS Number

118325-22-7

Smiles

CC1 (C2CCC3 (C (C2 (CCC1OC4C (C (C (C (O4) C (=O) O) O) O) OC5C (C (C (C (O5) C (=O) O) O) O) O) C) C (=O) C=C6C3 (CCC7 (C6CC (CC7) (C) C (=O) OC8C (C (C (C (O8) CO) O) O) O) C) C) C) C

Molecular Formula

C48H72O21

Molecular Weight

985.1 g/mol

Controlled

Chemical Information

Licoricesaponin A3

licoricesaponin a3 has been reported in Glycyrrhiza uralensis and Glycyrrhiza inflata with data available.

CAS Number	118325-22-7
PubChem CID	14187172
IUPAC Name	(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Formula	C48H72O21
Molecular Weight	985.1
XLogP	1.9
Topological Polar Surface Area	346
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	10
Heavy Atom Count	69
Formal Charge	0
Complexity	2050

SMILES

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O

InChI

InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22+,23-,24-,25+,26-,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,39-,40-,41+,44+,45-,46-,47+,48+/m0/s1

InChIKey

HJFOOTRGDAPZMV-SMVKYPPISA-N

Chemical Structure

2D Structure

CAS: 118325-22-7

CID: 14187172

Formula: C48H72O21

MW: 985.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	985.1
XLogP3	1.9
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	10
Exact Mass	984.45660930
Monoisotopic Mass	984.45660930
Topological Polar Surface Area	346 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	2050
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
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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HY-N6983-01	Licoricesaponin G2
GTR19183361-01	Licoricesaponin A3
TBW00626	Licoricesaponin J2
TN4436	Licoricesaponin E2
MBS3611683-01	Licoricesaponin H2

Licoricesaponin A3

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