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Physalin H

CAT: 0926-VCA24109-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-VCA24109-01Size:10 mg
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CAS Number
70241-09-7
Smiles
COC (=O) C1=C (N=C (C=C1) C=O) Cl
Molecular Formula
C28H31ClO10
Molecular Weight
563.00 g/mol
Controlled
No

Chemical Information

Physalin H

Physalin H has been reported in Alkekengi officinarum var. franchetii with data available.

CAS Number70241-09-7
PubChem CID101586382
IUPAC Name(1R,2S,5S,8S,9S,14R,15R,17R,18R,21S,24R,26S,27R)-14-chloro-5,15-dihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone
Molecular FormulaC28H31ClO10
Molecular Weight563.0
XLogP0.4
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count0
Heavy Atom Count39
Formal Charge0
Complexity1330
SMILES
C[C@]12C[C@@H]3[C@]4([C@]56[C@@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)Cl)O)OC[C@H]2C(=O)O3)C
InChI
InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18+,22+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKey
YNEPXUIPALKHAU-URURCIEQSA-N
Chemical Structure
2D Structure
2D structure of Physalin H
CAS: 70241-09-7
CID: 101586382
Formula: C28H31ClO10
MW: 563.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.0
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count0
Exact Mass562.1605749
Monoisotopic Mass562.1605749
Topological Polar Surface Area146 Ų
Heavy Atom Count39
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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