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Hancokinol

CAT: 0926-HFA29477-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-HFA29477-02Size:25 mg
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CAS Number
132294-77-0
Smiles
CC (C) C1CCC2 (C1C3 (CCC4 (C5CCC (C (C5=CCC4C3 (CC2) C) (C) C) O) C) C) C
Molecular Formula
C30H50O
Molecular Weight
426.7 g/mol
Controlled
No

Chemical Information

Hancockinol

Hancokinol has been reported in Euphorbia lathyris with data available.

CAS Number132294-77-0
PubChem CID195707
IUPAC Name(1S,3aS,5aS,5bR,9S,11aS,11bR,13aR,13bS)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count31
Formal Charge0
Complexity777
SMILES
CC(C)[C@@H]1CC[C@@]2([C@H]1[C@]3(CC[C@]4([C@@H]5CC[C@@H](C(C5=CC[C@H]4[C@@]3(CC2)C)(C)C)O)C)C)C
InChI
InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25-,27-,28-,29-,30+/m0/s1
InChIKey
UVFOSIJDDUBTBX-NPUOQVLBSA-N
Chemical Structure
2D Structure
2D structure of Hancockinol
CAS: 132294-77-0
CID: 195707
Formula: C30H50O
MW: 426.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
XLogP39
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area20.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity777
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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