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Rauvotetraphylline A

CAT: 0926-XGC50649-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XGC50649-02Size:10 mg
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CAS Number
1422506-49-7
MDL Number
MFCD28100693
Smiles
CC=C (CO) C1CC2C3=C (CC (C1CO) N2C) C4=C (N3) C=CC (=C4) O
Molecular Formula
C20H26N2O3
Molecular Weight
342.4 g/mol
Controlled
No

Chemical Information

Rauvotetraphylline A
CAS Number1422506-49-7
PubChem CID131847914
IUPAC Name(1S,12S,13S,14R)-14-[(E)-1-hydroxybut-2-en-2-yl]-13-(hydroxymethyl)-16-methyl-3,16-diazatetracyclo[10.3.1.02,10.04,9]hexadeca-2(10),4(9),5,7-tetraen-7-ol
Molecular FormulaC20H26N2O3
Molecular Weight342.4
XLogP1.9
Topological Polar Surface Area79.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity525
SMILES
C/C=C(/CO)\[C@@H]1C[C@H]2C3=C(C[C@@H]([C@H]1CO)N2C)C4=C(N3)C=CC(=C4)O
InChI
InChI=1S/C20H26N2O3/c1-3-11(9-23)13-7-19-20-15(8-18(22(19)2)16(13)10-24)14-6-12(25)4-5-17(14)21-20/h3-6,13,16,18-19,21,23-25H,7-10H2,1-2H3/b11-3-/t13-,16-,18-,19-/m0/s1
InChIKey
MVGDPTFDPKCFEM-BKRWUIHZSA-N
Chemical Structure
2D Structure
2D structure of Rauvotetraphylline A
CAS: 1422506-49-7
CID: 131847914
Formula: C20H26N2O3
MW: 342.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.4
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass342.19434270
Monoisotopic Mass342.19434270
Topological Polar Surface Area79.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN4895Rauvotetraphylline A
HY-N1358Rauvotetraphylline C
HY-N1357Rauvotetraphylline E
MBS5763033Rauvotetraphylline B
GTR19233063-01Rauvotetraphylline D

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