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Horminone

CAT: 0926-WAA88701-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WAA88701-01Size:10 mg
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CAS Number
21887-01-4
MDL Number
MFCD06636676
Smiles
CC (C) C1=C (C2=C (C (=O) C1=O) C3 (CCCC (C3CC2O) (C) C) C) O
Molecular Formula
C20H28O4
Molecular Weight
332.4 g/mol
Controlled
No

Chemical Information

Horminone

Horminone is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a hydroxyquinone, a member of p-quinones, a secondary alcohol and an abietane diterpenoid.

CAS Number21887-01-4
PubChem CID2751795
IUPAC Name(4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
Molecular FormulaC20H28O4
Molecular Weight332.4
XLogP3.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity680
SMILES
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O
InChI
InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3/t11-,12+,20+/m1/s1
InChIKey
WAZYPYJGZYLHHT-JGRMJRGVSA-N
Chemical Structure
2D Structure
2D structure of Horminone
CAS: 21887-01-4
CID: 2751795
Formula: C20H28O4
MW: 332.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.4
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass332.19875937
Monoisotopic Mass332.19875937
Topological Polar Surface Area74.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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