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Pseudojervine

CAT: 0127-BUP20063-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20063-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36069-05-3
Synonyms
Jervin-3-glucoside , O-beta-D-Glucopyranosyljervine
Purity
=98%
Smiles
C(=C/C(NCCCCNCCCNC(/C=C/C1=CC=C(O)C=C1)=O)=O)\C2=CC=C(O)C=C2

Chemical Information

Pseudojervine

Pseudojervine is a steroid saponin.

CAS Number36069-05-3
PubChem CID16398499
IUPAC Name(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
Molecular FormulaC33H49NO8
Molecular Weight587.7
XLogP1.3
Topological Polar Surface Area138
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count42
Formal Charge0
Complexity1170
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1
InChI
InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
InChIKey
HYDDDNUKNMMWBD-VPLHBGEQSA-N
Chemical Structure
2D Structure
2D structure of Pseudojervine
CAS: 36069-05-3
CID: 16398499
Formula: C33H49NO8
MW: 587.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.7
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass587.34581752
Monoisotopic Mass587.34581752
Topological Polar Surface Area138 Ų
Heavy Atom Count42
Formal Charge0
Complexity1170
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-127063-01Pseudojervine

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