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Germanicol

CAT: 0926-AAA46502-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA46502-03Size:50 mg
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CAS Number
465-02-1
Smiles
C1=CC (=C (C=C1C2=C (C (=CN=C2) C#N) Cl) Cl) Cl
Molecular Formula
C30H50O
Molecular Weight
426.70 g/mol
Controlled
No

Chemical Information

Germanicol

Germanicol is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.

CAS Number465-02-1
PubChem CID122857
IUPAC Name(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-ol
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP9.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity790
SMILES
C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
InChI
InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1
InChIKey
QMUXVPRGNJLGRT-PNTWTTAKSA-N
Chemical Structure
2D Structure
2D structure of Germanicol
CAS: 465-02-1
CID: 122857
Formula: C30H50O
MW: 426.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
XLogP39.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area20.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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