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Ruscogenin

CAT: 0127-BUP03396-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03396-06Size:100 mg
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CAS Number
472-11-7
Purity
=98%
Smiles
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

Chemical Information

Ruscogenin

Ruscogenin is a triterpenoid.

CAS Number472-11-7
PubChem CID441893
IUPAC Name(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
Molecular FormulaC27H42O4
Molecular Weight430.6
XLogP4.7
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity779
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1
InChI
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
QMQIQBOGXYYATH-IDABPMKMSA-N
Chemical Structure
2D Structure
2D structure of Ruscogenin
CAS: 472-11-7
CID: 441893
Formula: C27H42O4
MW: 430.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.6
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass430.30830982
Monoisotopic Mass430.30830982
Topological Polar Surface Area58.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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