Onjisaponin B

CAT: 1407-AB1032Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1407-AB1032Size:10 mg

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CAS Number

35906-36-6

Purity

98% (HPLC)

Molecular Formula

C75H112O35

Molecular Weight

1573.69

Chemical Information

Senegin III

Senegin III is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, a cinnamate ester and a triterpenoid saponin. It has a role as a hypoglycemic agent and a plant metabolite. It is functionally related to a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.

CAS Number	35906-36-6
PubChem CID	21669942
IUPAC Name	(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular Formula	C75H112O35
Molecular Weight	1573.7
XLogP	-1.8
Topological Polar Surface Area	545
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	22
Heavy Atom Count	110
Formal Charge	0
Complexity	3230

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O

InChI

InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-,71+,72+,73-,74-,75-/m0/s1

InChIKey

QSTBHNPMHXYCII-KJCIHCEPSA-N

Chemical Structure

2D Structure

CAS: 35906-36-6

CID: 21669942

Formula: C75H112O35

MW: 1573.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1573.7
XLogP3	-1.8
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	35
Rotatable Bond Count	22
Exact Mass	1572.6984152
Monoisotopic Mass	1572.6984152
Topological Polar Surface Area	545 Å²
Heavy Atom Count	110
Formal Charge	0
Complexity	3230
Isotope Atom Count	0
Defined Atom Stereocenter Count	39
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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