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Dracoflavan C1

CAT: 0926-UHA79449-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-UHA79449-02Size:10 mg
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CAS Number
194794-49-5
Smiles
C1=CC2=NC=C (N=C2C=C1Cl) N
Molecular Formula
C33H30O6
Molecular Weight
522.60 g/mol
Controlled
No

Chemical Information

Dracoflavan C1
CAS Number194794-49-5
PubChem CID181447
IUPAC Name(1R,5S,13S)-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-hexaen-17-ol
Molecular FormulaC33H30O6
Molecular Weight522.6
XLogP6.8
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity840
SMILES
CC1=C(C2=C(C=C1O)O[C@]3(C[C@H]2C4=C5C(=C(C=C4O3)OC)CC[C@H](O5)C6=CC=CC=C6)C7=CC=CC=C7)OC
InChI
InChI=1S/C33H30O6/c1-19-24(34)16-27-29(31(19)36-3)23-18-33(38-27,21-12-8-5-9-13-21)39-28-17-26(35-2)22-14-15-25(37-32(22)30(23)28)20-10-6-4-7-11-20/h4-13,16-17,23,25,34H,14-15,18H2,1-3H3/t23-,25+,33+/m1/s1
InChIKey
ZFQBRLKTMULEGI-WLMIVILTSA-N
Chemical Structure
2D Structure
2D structure of Dracoflavan C1
CAS: 194794-49-5
CID: 181447
Formula: C33H30O6
MW: 522.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.6
XLogP36.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass522.20423867
Monoisotopic Mass522.20423867
Topological Polar Surface Area66.4 Ų
Heavy Atom Count39
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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