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Drupacine

CAT: 0926-ZBA68657-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-ZBA68657-01Size:5 mg
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CAS Number
49686-57-9
MDL Number
MFCD28100630
Smiles
COC12CC34CCCN3CC (O1) C5=CC6=C (C=C5C4C2O) OCO6
Molecular Formula
C18H21NO5
Molecular Weight
331.4 g/mol
Controlled
No

Chemical Information

Drupacine

Drupacine has been reported in Cephalotaxus fortunei, Cephalotaxus hainanensis, and other organisms with data available.

CAS Number49686-57-9
PubChem CID21586622
IUPAC Name(1R,11S,12S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
Molecular FormulaC18H21NO5
Molecular Weight331.4
XLogP0.8
Topological Polar Surface Area60.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity560
SMILES
CO[C@]12C[C@]34CCCN3C[C@H](O1)C5=CC6=C(C=C5[C@@H]4[C@@H]2O)OCO6
InChI
InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
InChIKey
KYTDBKDWDOVRLJ-FLXSYLCISA-N
Chemical Structure
2D Structure
2D structure of Drupacine
CAS: 49686-57-9
CID: 21586622
Formula: C18H21NO5
MW: 331.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.4
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass331.14197277
Monoisotopic Mass331.14197277
Topological Polar Surface Area60.4 Ų
Heavy Atom Count24
Formal Charge0
Complexity560
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN3899Drupacine

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