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Rauvotetraphylline B

CAT: 0926-XGC50650-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XGC50650-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1422506-50-0
MDL Number
MFCD28100694
Smiles
CC=C1C2CC3C4=C (CC (C2C5=CC (=CC (=N5) C) C) N3C1OC6C (C (C (C (O6) CO) O) O) O) C7=CC=CC=C7N4
Molecular Formula
C31H37N3O6
Molecular Weight
547.6 g/mol
Controlled
No

Chemical Information

(2S,3R,4S,5S,6R)-2-[[(1S,12S,14S,15E,16R)-13-(4,6-dimethyl-2-pyridinyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Number1422506-50-0
PubChem CID133561885
IUPAC Name(2S,3R,4S,5S,6R)-2-[[(1S,12S,14S,15E,16R)-13-(4,6-dimethyl-2-pyridinyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC31H37N3O6
Molecular Weight547.6
XLogP1.8
Topological Polar Surface Area131
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity967
SMILES
C/C=C/1\[C@H]2C[C@H]3C4=C(C[C@@H](C2C5=CC(=CC(=N5)C)C)N3[C@@H]1O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C7=CC=CC=C7N4
InChI
InChI=1S/C31H37N3O6/c1-4-16-18-11-23-26-19(17-7-5-6-8-20(17)33-26)12-22(25(18)21-10-14(2)9-15(3)32-21)34(23)30(16)40-31-29(38)28(37)27(36)24(13-35)39-31/h4-10,18,22-25,27-31,33,35-38H,11-13H2,1-3H3/b16-4+/t18-,22+,23+,24-,25?,27-,28+,29-,30-,31+/m1/s1
InChIKey
UCCMUMCXKRGZPN-LEPJVDAWSA-N
Chemical Structure
2D Structure
2D structure of (2S,3R,4S,5S,6R)-2-[[(1S,12S,14S,15E,16R)-13-(4,6-dimethyl-2-pyridinyl)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS: 1422506-50-0
CID: 133561885
Formula: C31H37N3O6
MW: 547.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.6
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass547.26823591
Monoisotopic Mass547.26823591
Topological Polar Surface Area131 Ų
Heavy Atom Count40
Formal Charge0
Complexity967
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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