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Ferruginol

CAT: 0926-FF29416-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FF29416-02Size:5 mg
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CAS Number
514-62-5
MDL Number
MFCD02094185
Smiles
CC (C) C1=C (C=C2C (=C1) CC[C@@H]3[C@@]2 (CCCC3 (C) C) C) O
Molecular Formula
C20H30O
Molecular Weight
286.45 g/mol
Controlled
No

Chemical Information

trans-Ferruginol

Ferruginol is an abietane diterpenoid that is abieta-8,11,13-triene substituted by a hydroxy group at positions 12. It has a role as an antibacterial agent, an antineoplastic agent, a protective agent and a plant metabolite. It is a member of phenols, an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid.

CAS Number514-62-5
PubChem CID442027
IUPAC Name(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
Molecular FormulaC20H30O
Molecular Weight286.5
XLogP6.7
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity385
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O
InChI
InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1
InChIKey
QXNWVJOHUAQHLM-AZUAARDMSA-N
Chemical Structure
2D Structure
2D structure of trans-Ferruginol
CAS: 514-62-5
CID: 442027
Formula: C20H30O
MW: 286.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight286.5
XLogP36.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass286.229665576
Monoisotopic Mass286.229665576
Topological Polar Surface Area20.2 Ų
Heavy Atom Count21
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
XF166729-01Ferruginin A
XF166730-01Ferruginin B

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CatalogName
BA1632-1Ferruginol

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