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Deoxycalyciphylline B

CAT: 0926-UZA32674-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-UZA32674-01Size:5 mg
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CAS Number
619326-74-8
MDL Number
MFCD20260465
Smiles
CC1CN2C3C (CCC4C3=CCC4) C5 (C6 (C2C1CC6) CCC (=O) O5) C
Molecular Formula
C22H31NO2
Molecular Weight
341.5 g/mol
Controlled
No

Chemical Information

Deoxycalyciphylline B

deoxycalyciphylline B has been reported in Daphniphyllum calycinum and Daphniphyllum pentandrum with data available.

CAS Number619326-74-8
PubChem CID10871573
IUPAC Name(1S,6R,7S,10R,15R,18S,19R,22S)-6,18-dimethyl-5-oxa-16-azahexacyclo[14.5.1.01,6.07,15.010,14.019,22]docos-13-en-4-one
Molecular FormulaC22H31NO2
Molecular Weight341.5
XLogP3.5
Topological Polar Surface Area29.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity671
SMILES
C[C@@H]1CN2[C@@H]3[C@H](CC[C@@H]4C3=CCC4)[C@@]5([C@]6([C@@H]2[C@@H]1CC6)CCC(=O)O5)C
InChI
InChI=1S/C22H31NO2/c1-13-12-23-19-16-5-3-4-14(16)6-7-17(19)21(2)22(11-9-18(24)25-21)10-8-15(13)20(22)23/h5,13-15,17,19-20H,3-4,6-12H2,1-2H3/t13-,14-,15-,17+,19+,20+,21-,22+/m1/s1
InChIKey
NGQSEZXJVMCXSC-AJXLCOHYSA-N
Chemical Structure
2D Structure
2D structure of Deoxycalyciphylline B
CAS: 619326-74-8
CID: 10871573
Formula: C22H31NO2
MW: 341.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight341.5
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass341.235479232
Monoisotopic Mass341.235479232
Topological Polar Surface Area29.5 Ų
Heavy Atom Count25
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19179106Deoxycalyciphylline B

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