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3-epi-alpha-Amyrin

CAT: 0572-TRC-A636910-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A636910-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5937-48-4
Hazard Statement
No Data Available
Smiles
C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C
Molecular Formula
C30 H50 O
Molecular Weight
426.717
InChI
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24-,25+,27-,28+,29-,30-/m1/s1
Additionnal Information
IUPAC name: (3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
Shipping Conditions
Room Temperature

Chemical Information

3-epi-alpha-Amyrin

urs-12-en-3β-ol has been reported in Boswellia serrata and Sapium haematospermum with data available.

CAS Number5937-48-4
PubChem CID12358389
IUPAC Name(3R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity779
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C
InChI
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24-,25+,27-,28+,29-,30-/m1/s1
InChIKey
FSLPMRQHCOLESF-ACUMZOKISA-N
Chemical Structure
2D Structure
2D structure of 3-epi-alpha-Amyrin
CAS: 5937-48-4
CID: 12358389
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 Count0
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area20.2 Ų
Heavy Atom Count31
Formal Charge0
Complexity779
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

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