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tubotaiwine - Compound Summary (CID 100004)

opioid-active compounds from Tabernaemontana pachysiphonleaves; structure in first source


Drug and Chemical Information: (Total:1)         

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Depositor-Supplied Synonyms: (Total: 13)
Display: Next 3 | All | Sort:
Tubotaiwin
Tubotaiwine
(+)-Tubotaiwine
Tubotaiwine (8CI)
(+)-Dihydrocondylocarpine
DIHYDROCONDYLOCARPINE
(+)-19,20-Dihydrocondylocarpine
ACon1_001358
NSC306222
NSC 306222


Properties Computed from Structure:
Molecular Weight324.41676 [g/mol]
Molecular FormulaC20H24N2O2
XLogP3-AA3.1
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count3
Exact Mass324.183778
MonoIsotopic Mass324.183778
Topological Polar Surface Area41.6
Heavy Atom Count24
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count4
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
Canonical SMILES: CCC1C2CCN3C1C4(CC3)C5=CC=CC=C5NC4=C2C(=O)OC
InChI: InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15
(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3
InChIKey: RLAKWLFUMAABBE-UHFFFAOYSA-N


Compound Information:
CID 100004   
Create Date: 2005-03-26

Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 301 Links
Similar Conformers: 167 Links    View Conformers


Substance Information:
Substances: 6 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   ChemBank ( 1 )
SID 48185675 - External ID: ACon1_001358
   DiscoveryGate ( 1 )
SID 10230988 - External ID: 100004
   DTP/NCI ( 1 )
SID 454005 - External ID: 306222

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 44430169 - External ID: 90360

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 5915004 - External ID: 5230483

Toxicology: 1 Link
   ChemIDplus ( 1 )
SID 677382 - External ID: 006711699
     

2D

3D
Compound ID100004
Molecular Weight324.41676 [g/mol]
Molecular FormulaC20H24N2O2
XLogP3-AA3.1
H-Bond Donor1
H-Bond Acceptor4


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