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3-Acetylnerbowdine - Substance Summary (SID 10707)


Data Source:   
Depositor: KEGG
External ID: C08514

Depositor-Supplied Synonyms: (Total: 3)
Sort:
3-Acetylnerbowdine
C08514
100196-22-3


Properties Computed from Structure:
Molecular Weight361.38902 [g/mol]
Molecular FormulaC19H23NO6
XLogP3-AA1.4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count3
Exact Mass361.152537
MonoIsotopic Mass361.152537
Topological Polar Surface Area77.5
Heavy Atom Count26
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
Canonical SMILES: CC(=O)OC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C(C1)O
Isomeric SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H](C1)O
InChI: InChI=1S/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13
(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/t11-,
15-,16-,19+/m1/s1
InChIKey: BSVABPABKQCTBP-GZJVQYRHSA-N


Substance Information:
SID 10707   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 441582   
Create Date: 2005-06-24

Related Substances:
Same: 3 Links
Same, Connectivity: 7 Links

Similar Substances: 312 Links


Depositor-Supplied Comments:
CAS: 100196-22-3
KNApSAcK: C00001558
3DMET: B02186
     
Compound Displayed

2D

3D
Compound ID441582
Molecular Weight361.38902 [g/mol]
Molecular FormulaC19H23NO6
XLogP3-AA1.4
H-Bond Donor1
H-Bond Acceptor7


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