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Sculponeatin A

CAT: 0926-KDA28760-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-KDA28760-04Size:50 mg
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CAS Number
85287-60-1
MDL Number
MFCD20274648
Smiles
CC12CCC3C4 (C1C (OC2) OC4) C5C (CC6CC5 (C (=O) C6=C) C (=O) O3) O
Molecular Formula
C20H24O6
Molecular Weight
360.4 g/mol
Controlled
No

Chemical Information

Sculponeatin A

Sculponeatin A has been reported in Isodon sculponeatus and Isodon rubescens with data available.

CAS Number85287-60-1
PubChem CID15922655
IUPAC Name(1S,2S,3R,5S,8S,11S,14R,17S,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
Molecular FormulaC20H24O6
Molecular Weight360.4
XLogP1.2
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count26
Formal Charge0
Complexity761
SMILES
C[C@@]12CC[C@H]3[C@]4([C@@H]1[C@@H](OC2)OC4)[C@@H]5[C@@H](C[C@@H]6C[C@]5(C(=O)C6=C)C(=O)O3)O
InChI
InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1
InChIKey
VITOUEAQSWAQLD-ZIFJAMSESA-N
Chemical Structure
2D Structure
2D structure of Sculponeatin A
CAS: 85287-60-1
CID: 15922655
Formula: C20H24O6
MW: 360.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.4
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass360.15728848
Monoisotopic Mass360.15728848
Topological Polar Surface Area82.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
UWB80602-01Sculponeatic acid

Alternative Products

CatalogName
MBS3617788-01Sculponeatin A
CS-BT-00571Sculponeatin O
HY-N1257Sculponeatin B
TN4972Sculponeatin N
TN4971Sculponeatin K
TBZ1893Sculponeatin D

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