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Dracoflavan B2

CAT: 0926-UHA79447-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-UHA79447-01Size:5 mg
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CAS Number
194794-47-3
Smiles
CC1=CN=CC (=C1C) C (=O) Cl
Molecular Formula
C33H30O7
Molecular Weight
538.60 g/mol
Controlled
No

Chemical Information

Dracoflavan B2
CAS Number194794-47-3
PubChem CID177392
IUPAC Name(1S,5S,13S,21S)-9,19-dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaene-17,21-diol
Molecular FormulaC33H30O7
Molecular Weight538.6
XLogP5.8
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity873
SMILES
CC1=C(C2=C(C=C1O)O[C@@]3([C@H]([C@@H]2C4=C5C(=C(C=C4O3)OC)CC[C@H](O5)C6=CC=CC=C6)O)C7=CC=CC=C7)OC
InChI
InChI=1S/C33H30O7/c1-18-22(34)16-25-27(30(18)37-3)29-28-26(40-33(39-25,32(29)35)20-12-8-5-9-13-20)17-24(36-2)21-14-15-23(38-31(21)28)19-10-6-4-7-11-19/h4-13,16-17,23,29,32,34-35H,14-15H2,1-3H3/t23-,29-,32-,33-/m0/s1
InChIKey
VVMNOJJSVJYOFS-SCZWQZILSA-N
Chemical Structure
2D Structure
2D structure of Dracoflavan B2
CAS: 194794-47-3
CID: 177392
Formula: C33H30O7
MW: 538.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight538.6
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass538.19915329
Monoisotopic Mass538.19915329
Topological Polar Surface Area86.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity873
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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