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2-Hydroxydiplopterol

CAT: 0804-HY-N1734Size: 1 EachDry Ice: NoHazardous: No
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Description
2-Hydroxydiplopterol is a Triterpenoids product that can be isolated from the metabolites of the fungal strain Aspergillus variecolor B-17.[1].
CAS Number
1193250-54-2
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/2-hydroxydiplopterol.html
Smiles
C[C@]12[C@]3([C@@](CC[C@]1([H])[C@@]4([C@@](C(C)(C[C@@H](C4)O)C)([H])CC2)C)([H])[C@@]5([C@@]([C@H](CC5)C(C)(O)C)([H])CC3)C)C
Molecular Formula
C30H52O2
Molecular Weight
444.73
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

2-Hydroxydiplopterol
CAS Number1193250-54-2
PubChem CID125114671
IUPAC Name(3S,3aS,5aR,5bR,7aS,10S,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-10-ol
Molecular FormulaC30H52O2
Molecular Weight444.7
XLogP8.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity771
SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](CC5(C)C)O)C)C)C)C(C)(C)O
InChI
InChI=1S/C30H52O2/c1-25(2)17-19(31)18-28(6)22(25)13-16-30(8)24(28)10-9-23-27(5)14-11-20(26(3,4)32)21(27)12-15-29(23,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
InChIKey
NOFOTGSUDLACTL-KHYZIMLESA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxydiplopterol
CAS: 1193250-54-2
CID: 125114671
Formula: C30H52O2
MW: 444.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.7
XLogP38.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass444.396730897
Monoisotopic Mass444.396730897
Topological Polar Surface Area40.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity771
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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