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11-Hydroxytephrosin

CAT: 0926-XCA45885-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-XCA45885-01Size:5 mg
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CAS Number
72458-85-6
MDL Number
MFCD26406087
Smiles
CC1 (C=CC2=C (O1) C=C (C3=C2OC4COC5=CC (=C (C=C5C4 (C3=O) O) OC) OC) O) C
Molecular Formula
C23H22O8
Molecular Weight
426.4 g/mol
Controlled
No

Chemical Information

3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6,7a-dihydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-

11-hydroxytephrosin has been reported in Tephrosia villosa with data available.

CAS Number72458-85-6
PubChem CID155725
IUPAC Name(1R,14R)-11,14-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one
Molecular FormulaC23H22O8
Molecular Weight426.4
XLogP3.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity752
SMILES
CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)O)C
InChI
InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1
InChIKey
OFLCPNIRDVOOEZ-WZONZLPQSA-N
Chemical Structure
2D Structure
2D structure of 3H-Bis(1)benzopyrano(3,4-b:6',5'-e)pyran-7(7aH)-one, 13,13a-dihydro-6,7a-dihydroxy-9,10-dimethoxy-3,3-dimethyl-, (7aR-cis)-
CAS: 72458-85-6
CID: 155725
Formula: C23H22O8
MW: 426.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass426.13146766
Monoisotopic Mass426.13146766
Topological Polar Surface Area104 Ų
Heavy Atom Count31
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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