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Cabraleadiol

CAT: 0926-SCA25301-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SCA25301-01Size:10 mg
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CAS Number
67253-01-4
MDL Number
MFCD20260480
Smiles
CC1 (C2CCC3 (C (C2 (CCC1O) C) CCC4C3 (CCC4C5 (CCC (O5) C (C) (C) O) C) C) C) C
Molecular Formula
C30H52O3
Molecular Weight
460.7 g/mol
Controlled
No

Chemical Information

Cabraleadiol

Cabraleadiol is a diol, a tetracyclic triterpenoid and a member of oxolanes. It has a role as a plant metabolite. It derives from a hydride of a dammarane.

CAS Number67253-01-4
PubChem CID21625899
IUPAC Name(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC30H52O3
Molecular Weight460.7
XLogP7.2
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count33
Formal Charge0
Complexity789
SMILES
C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
InChI
InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1
InChIKey
RQBNSDSKUAGBOI-ZNYSIYOKSA-N
Chemical Structure
2D Structure
2D structure of Cabraleadiol
CAS: 67253-01-4
CID: 21625899
Formula: C30H52O3
MW: 460.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.7
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass460.39164552
Monoisotopic Mass460.39164552
Topological Polar Surface Area49.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity789
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN3557Cabraleadiol
HY-N2976Cabraleadiol monoacetate
MBS5787035Cabraleadiol 3-acetate

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