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Withaphysalin C

CAT: 0926-HCA48560-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-HCA48560-01Size:5 mg
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CAS Number
57485-60-6
Smiles
CC1=C (C (=O) OC (C1) C2 (C3CCC4 (C5CC=C6C=CCC (=O) C6 (C5CCC3 (O4) C (O2) O) C) O) C) C
Molecular Formula
C28H36O7
Molecular Weight
484.6 g/mol
Controlled
No

Chemical Information

Withaphysalin C

naturally occurring steroidal lactone of the withanolide group; structure

CAS Number57485-60-6
PubChem CID118987259
IUPAC Name(1R,4S,5R,14R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,20-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-8,10-dien-6-one
Molecular FormulaC28H36O7
Molecular Weight484.6
XLogP2.2
Topological Polar Surface Area102
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count35
Formal Charge0
Complexity1090
SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2(C3CC[C@@]4(C5CC=C6C=CCC(=O)[C@@]6([C@H]5CC[C@]3(O4)C(O2)O)C)O)C)C
InChI
InChI=1S/C28H36O7/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,35-28)24(31)34-26/h5-6,8,18-20,22,24,31-32H,7,9-14H2,1-4H3/t18-,19?,20?,22+,24?,25-,26+,27+,28+/m0/s1
InChIKey
KCDDRMMSSUETPV-ZEMJNVFYSA-N
Chemical Structure
2D Structure
2D structure of Withaphysalin C
CAS: 57485-60-6
CID: 118987259
Formula: C28H36O7
MW: 484.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.6
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass484.24610348
Monoisotopic Mass484.24610348
Topological Polar Surface Area102 Ų
Heavy Atom Count35
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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