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Deoxyflindissone

CAT: 0926-HEA17631-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-HEA17631-03Size:50 mg
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CAS Number
107176-31-8
Smiles
CC (=CC1CC (CO1) C2CCC3 (C2 (CCC4C3=CCC5C4 (CCC (=O) C5 (C) C) C) C) C) C
Molecular Formula
C30H46O2
Molecular Weight
438.7 g/mol
Controlled
No

Chemical Information

Deoxyflindissone

Deoxyflindissone is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a member of oxolanes, a cyclic terpene ketone and a tirucallane triterpenoid.

CAS Number107176-31-8
PubChem CID70698213
IUPAC Name(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC30H46O2
Molecular Weight438.7
XLogP7.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity860
SMILES
CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C
InChI
InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25+,28-,29+,30-/m1/s1
InChIKey
WAGHSYJXJAHWPX-LLUYJYKPSA-N
Chemical Structure
2D Structure
2D structure of Deoxyflindissone
CAS: 107176-31-8
CID: 70698213
Formula: C30H46O2
MW: 438.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.7
XLogP37.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass438.349780706
Monoisotopic Mass438.349780706
Topological Polar Surface Area26.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity860
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

Alternative Products

CatalogName
MBS5762227Deoxyflindissone

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